[(E)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate

C40H35NO3 — CID 122597232

IUPAC[(E)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate
SMILESCC(=O)O/N=C(/C(=O)c1ccc2c(c1)C(CCc1ccccc1)(CCc1ccccc1)c1ccccc1-2)c1ccccc1C
InChIInChI=1S/C40H35NO3/c1-28-13-9-10-18-33(28)38(41-44-29(2)42)39(43)32-21-22-35-34-19-11-12-20-36(34)40(37(35)27-32,25-23-30-14-5-3-6-15-30)26-24-31-16-7-4-8-17-31/h3-22,27H,23-26H2,1-2H3/b41-38+
InChIKeyYNZBCNISMDYWKX-SACBSGMTSA-N
MW577.72 g/mol
LogP8.68
Rot. Bonds10

About [(E)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate

[(E)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate (PubChem CID 122597232) has the molecular formula C40H35NO3 and a molecular weight of 577.72 g/mol. Its IUPAC name is [(E)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate
PubChem CID122597232
Molecular FormulaC40H35NO3
Molecular Weight577.72 g/mol
Exact Mass577.26
IUPAC Name[(E)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate
SMILESCC(=O)O/N=C(/C(=O)c1ccc2c(c1)C(CCc1ccccc1)(CCc1ccccc1)c1ccccc1-2)c1ccccc1C
InChIInChI=1S/C40H35NO3/c1-28-13-9-10-18-33(28)38(41-44-29(2)42)39(43)32-21-22-35-34-19-11-12-20-36(34)40(37(35)27-32,25-23-30-14-5-3-6-15-30)26-24-31-16-7-4-8-17-31/h3-22,27H,23-26H2,1-2H3/b41-38+
InChIKeyYNZBCNISMDYWKX-SACBSGMTSA-N
XLogP8.68
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.72
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

[(E)-[1-[9,9-bis(2-phenylethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate
CID 134453811
[(E)-[1-(2-methylphenyl)-2-[7-(naphthalene-1-carbonyl)-9,9-dipropylfluoren-2-yl]-2-oxoethylidene]amino] acetate
CID 122597198
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
[(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
[(E)-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]ethylideneamino] acetate
CID 118371864
[(E)-[1-[9,9-bis(2-bromoethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate
CID 134453812
[[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
CID 122597218
[(E)-[1-(9,9-diethylfluoren-2-yl)-1-oxobutan-2-ylidene]amino] acetate
CID 177419510
[(E)-[1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate
CID 134459610
[(E)-[1-(9,9-dipropylfluoren-2-yl)-1-oxooctan-2-ylidene]amino] acetate
CID 164786886
acetic acid;methyl 3-[2-[2-imino-2-(2-methylphenyl)acetyl]-9-(3-methoxy-3-oxopropyl)fluoren-9-yl]propanoate
CID 144999512

Frequently Asked Questions

What is the IUPAC name of [(E)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate?
The IUPAC name of [(E)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate (CID 122597232) is [(E)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate.
What is the SMILES notation for [(E)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate?
The canonical SMILES for [(E)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate is CC(=O)O/N=C(/C(=O)c1ccc2c(c1)C(CCc1ccccc1)(CCc1ccccc1)c1ccccc1-2)c1ccccc1C.
What is the InChIKey of [(E)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate?
The InChIKey is YNZBCNISMDYWKX-SACBSGMTSA-N. The full InChI is InChI=1S/C40H35NO3/c1-28-13-9-10-18-33(28)38(41-44-29(2)42)39(43)32-21-22-35-34-19-11-12-20-36(34)40(37(35)27-32,25-23-30-14-5-3-6-15-30)26-24-31-16-7-4-8-17-31/h3-22,27H,23-26H2,1-2H3/b41-38+.
What are the key properties of [(E)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate?
[(E)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate has a molecular weight of 577.72 g/mol, XLogP of 8.68, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate is sourced from PubChem (CID 122597232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).