[(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylnaphthalen-1-yl)-2-oxoethylidene]amino] acetate;[(Z)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methyl-6-phenylphenyl)-2-oxoethylidene]amino] acetate

C70H68N2O6 — CID 172928026

IUPAC[(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylnaphthalen-1-yl)-2-oxoethylidene]amino] acetate;[(Z)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methyl-6-phenylphenyl)-2-oxoethylidene]amino] acetate
SMILESCCCC1(CCC)c2ccccc2-c2ccc(C(=O)/C(=N/OC(C)=O)c3c(C)ccc4ccccc34)cc21.CCCC1(CCC)c2ccccc2-c2ccc(C(=O)/C(=N\OC(C)=O)c3c(C)cccc3-c3ccccc3)cc21
InChIInChI=1S/C36H35NO3.C34H33NO3/c1-5-21-36(22-6-2)31-18-11-10-16-29(31)30-20-19-27(23-32(30)36)35(39)34(37-40-25(4)38)33-24(3)13-12-17-28(33)26-14-8-7-9-15-26;1-5-19-34(20-6-2)29-14-10-9-13-27(29)28-18-17-25(21-30(28)34)33(37)32(35-38-23(4)36)31-22(3)15-16-24-11-7-8-12-26(24)31/h7-20,23H,5-6,21-22H2,1-4H3;7-18,21H,5-6,19-20H2,1-4H3/b37-34-;35-32+
InChIKeyMPQZWWWUXFFUHR-MDXKXJQQSA-N
MW1033.32 g/mol
LogP16.84
Rot. Bonds17

About [(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylnaphthalen-1-yl)-2-oxoethylidene]amino] acetate;[(Z)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methyl-6-phenylphenyl)-2-oxoethylidene]amino] acetate

[(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylnaphthalen-1-yl)-2-oxoethylidene]amino] acetate;[(Z)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methyl-6-phenylphenyl)-2-oxoethylidene]amino] acetate (PubChem CID 172928026) has the molecular formula C70H68N2O6 and a molecular weight of 1033.32 g/mol. Its IUPAC name is [(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylnaphthalen-1-yl)-2-oxoethylidene]amino] acetate;[(Z)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methyl-6-phenylphenyl)-2-oxoethylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylnaphthalen-1-yl)-2-oxoethylidene]amino] acetate;[(Z)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methyl-6-phenylphenyl)-2-oxoethylidene]amino] acetate
PubChem CID172928026
Molecular FormulaC70H68N2O6
Molecular Weight1033.32 g/mol
Exact Mass1032.51
IUPAC Name[(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylnaphthalen-1-yl)-2-oxoethylidene]amino] acetate;[(Z)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methyl-6-phenylphenyl)-2-oxoethylidene]amino] acetate
SMILESCCCC1(CCC)c2ccccc2-c2ccc(C(=O)/C(=N/OC(C)=O)c3c(C)ccc4ccccc34)cc21.CCCC1(CCC)c2ccccc2-c2ccc(C(=O)/C(=N\OC(C)=O)c3c(C)cccc3-c3ccccc3)cc21
InChIInChI=1S/C36H35NO3.C34H33NO3/c1-5-21-36(22-6-2)31-18-11-10-16-29(31)30-20-19-27(23-32(30)36)35(39)34(37-40-25(4)38)33-24(3)13-12-17-28(33)26-14-8-7-9-15-26;1-5-19-34(20-6-2)29-14-10-9-13-27(29)28-18-17-25(21-30(28)34)33(37)32(35-38-23(4)36)31-22(3)15-16-24-11-7-8-12-26(24)31/h7-20,23H,5-6,21-22H2,1-4H3;7-18,21H,5-6,19-20H2,1-4H3/b37-34-;35-32+
InChIKeyMPQZWWWUXFFUHR-MDXKXJQQSA-N
XLogP16.84
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001033.32
LogP ≤ 516.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylnaphthalen-1-yl)-2-oxoethylidene]amino] acetate;[(Z)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methyl-6-phenylphenyl)-2-oxoethylidene]amino] acetate with MolForge

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Related Compounds

[(E)-[1-(2-methylphenyl)-2-[7-(naphthalene-1-carbonyl)-9,9-dipropylfluoren-2-yl]-2-oxoethylidene]amino] acetate
CID 122597198
[(E)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate
CID 122597232
[(E)-[1-(9,9-dipropylfluoren-2-yl)-1-oxooctan-2-ylidene]amino] acetate
CID 164786886
[(E)-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]ethylideneamino] acetate
CID 118371864
benzyl (4E)-4-acetyloxyimino-5-(9,9-dipropylfluoren-2-yl)-5-oxopentanoate
CID 122597218
[(E)-[3-cyclopentyl-1-(9,9-dipropylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate
CID 122597189
[(E)-[(2-methylphenyl)-[5-(naphthalene-1-carbonyl)-7,7-dipropylbenzo[g]fluoren-9-yl]methylidene]amino] acetate
CID 156516860
[[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate
CID 122685051
benzyl (4E)-4-acetyloxyimino-5-(9,9-dipropylfluoren-2-yl)-5-oxopentanoate;butyl (4E)-4-acetyloxyimino-5-(9,9-dipropylfluoren-2-yl)-5-oxopentanoate;methyl 3-[2-[(2E)-2-acetyloxyimino-2-(2-methylphenyl)acetyl]-9-(3-methoxy-3-oxopropyl)fluoren-9-yl]propanoate
CID 172939080
1-(9,9-dipropylfluoren-2-yl)-2-imino-2-naphthalen-1-ylethanone
CID 134225148
[(E)-[1-(9,9-diethylfluoren-2-yl)-1-oxobutan-2-ylidene]amino] acetate
CID 177419510
[(E)-[1-[9,9-bis(2-phenylethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate
CID 134453811

Frequently Asked Questions

What is the IUPAC name of [(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylnaphthalen-1-yl)-2-oxoethylidene]amino] acetate;[(Z)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methyl-6-phenylphenyl)-2-oxoethylidene]amino] acetate?
The IUPAC name of [(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylnaphthalen-1-yl)-2-oxoethylidene]amino] acetate;[(Z)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methyl-6-phenylphenyl)-2-oxoethylidene]amino] acetate (CID 172928026) is [(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylnaphthalen-1-yl)-2-oxoethylidene]amino] acetate;[(Z)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methyl-6-phenylphenyl)-2-oxoethylidene]amino] acetate.
What is the SMILES notation for [(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylnaphthalen-1-yl)-2-oxoethylidene]amino] acetate;[(Z)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methyl-6-phenylphenyl)-2-oxoethylidene]amino] acetate?
The canonical SMILES for [(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylnaphthalen-1-yl)-2-oxoethylidene]amino] acetate;[(Z)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methyl-6-phenylphenyl)-2-oxoethylidene]amino] acetate is CCCC1(CCC)c2ccccc2-c2ccc(C(=O)/C(=N/OC(C)=O)c3c(C)ccc4ccccc34)cc21.CCCC1(CCC)c2ccccc2-c2ccc(C(=O)/C(=N\OC(C)=O)c3c(C)cccc3-c3ccccc3)cc21.
What is the InChIKey of [(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylnaphthalen-1-yl)-2-oxoethylidene]amino] acetate;[(Z)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methyl-6-phenylphenyl)-2-oxoethylidene]amino] acetate?
The InChIKey is MPQZWWWUXFFUHR-MDXKXJQQSA-N. The full InChI is InChI=1S/C36H35NO3.C34H33NO3/c1-5-21-36(22-6-2)31-18-11-10-16-29(31)30-20-19-27(23-32(30)36)35(39)34(37-40-25(4)38)33-24(3)13-12-17-28(33)26-14-8-7-9-15-26;1-5-19-34(20-6-2)29-14-10-9-13-27(29)28-18-17-25(21-30(28)34)33(37)32(35-38-23(4)36)31-22(3)15-16-24-11-7-8-12-26(24)31/h7-20,23H,5-6,21-22H2,1-4H3;7-18,21H,5-6,19-20H2,1-4H3/b37-34-;35-32+.
What are the key properties of [(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylnaphthalen-1-yl)-2-oxoethylidene]amino] acetate;[(Z)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methyl-6-phenylphenyl)-2-oxoethylidene]amino] acetate?
[(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylnaphthalen-1-yl)-2-oxoethylidene]amino] acetate;[(Z)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methyl-6-phenylphenyl)-2-oxoethylidene]amino] acetate has a molecular weight of 1033.32 g/mol, XLogP of 16.84, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylnaphthalen-1-yl)-2-oxoethylidene]amino] acetate;[(Z)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methyl-6-phenylphenyl)-2-oxoethylidene]amino] acetate is sourced from PubChem (CID 172928026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).