[(E)-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]ethylideneamino] acetate

C31H33NO3 — CID 118371864

IUPAC[(E)-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]ethylideneamino] acetate
SMILESCCCC1(CCC)c2cc(C(=O)c3ccccc3C)ccc2-c2ccc(/C(C)=N/OC(C)=O)cc21
InChIInChI=1S/C31H33NO3/c1-6-16-31(17-7-2)28-18-23(21(4)32-35-22(5)33)12-14-26(28)27-15-13-24(19-29(27)31)30(34)25-11-9-8-10-20(25)3/h8-15,18-19H,6-7,16-17H2,1-5H3/b32-21+
InChIKeyUYMSFKLRNAVZMM-RUMWWMSVSA-N
MW467.61 g/mol
LogP7.38
Rot. Bonds8

About [(E)-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]ethylideneamino] acetate

[(E)-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]ethylideneamino] acetate (PubChem CID 118371864) has the molecular formula C31H33NO3 and a molecular weight of 467.61 g/mol. Its IUPAC name is [(E)-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]ethylideneamino] acetate.

Molecular Properties

Compound Name[(E)-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]ethylideneamino] acetate
PubChem CID118371864
Molecular FormulaC31H33NO3
Molecular Weight467.61 g/mol
Exact Mass467.25
IUPAC Name[(E)-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]ethylideneamino] acetate
SMILESCCCC1(CCC)c2cc(C(=O)c3ccccc3C)ccc2-c2ccc(/C(C)=N/OC(C)=O)cc21
InChIInChI=1S/C31H33NO3/c1-6-16-31(17-7-2)28-18-23(21(4)32-35-22(5)33)12-14-26(28)27-15-13-24(19-29(27)31)30(34)25-11-9-8-10-20(25)3/h8-15,18-19H,6-7,16-17H2,1-5H3/b32-21+
InChIKeyUYMSFKLRNAVZMM-RUMWWMSVSA-N
XLogP7.38
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

[1-(7-benzoyl-9,9-diethylfluoren-2-yl)ethylideneamino] acetate;[[(7-chloro-9,9-diethylfluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate;[[(7-chloro-9,9-dimethylfluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate;[1-(7-chloro-9,9-dipropylfluoren-2-yl)ethylideneamino] acetate;[[(7-chloro-9,9-dipropylfluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate;[1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]ethylideneamino] acetate
CID 161249795
[(E)-[1-(2-methylphenyl)-2-[7-(naphthalene-1-carbonyl)-9,9-dipropylfluoren-2-yl]-2-oxoethylidene]amino] acetate
CID 122597198
(2-methylphenyl)-(7-nitro-9,9-dipropylfluoren-2-yl)methanone
CID 118371862
ethane;[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate
CID 144561442
[(E)-[(2-methylphenyl)-[5-(naphthalene-1-carbonyl)-7,7-dipropylbenzo[g]fluoren-9-yl]methylidene]amino] acetate
CID 156516860
[(E)-1-[4-(ethylamino)-3-[3-(2-methylbenzoyl)phenyl]phenyl]ethylideneamino] acetate
CID 118601522
[(E)-[(2-methylphenyl)-(5-nitro-7,7-dipropylbenzo[g]fluoren-9-yl)methylidene]amino] acetate
CID 162451765
[(E)-[(9,9-dibutyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate
CID 162451777
[(E)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate
CID 122597232
[1-(9,9-diethyl-7-isocyanofluoren-2-yl)ethylideneamino] acetate
CID 140729147
[1-[15,24-bis(N-acetyloxy-C-methylcarbonimidoyl)-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]ethylideneamino] acetate
CID 123309263
[(Z)-1-(2-methylphenyl)ethylideneamino] acetate
CID 118122967

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]ethylideneamino] acetate?
The IUPAC name of [(E)-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]ethylideneamino] acetate (CID 118371864) is [(E)-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]ethylideneamino] acetate.
What is the SMILES notation for [(E)-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]ethylideneamino] acetate?
The canonical SMILES for [(E)-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]ethylideneamino] acetate is CCCC1(CCC)c2cc(C(=O)c3ccccc3C)ccc2-c2ccc(/C(C)=N/OC(C)=O)cc21.
What is the InChIKey of [(E)-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]ethylideneamino] acetate?
The InChIKey is UYMSFKLRNAVZMM-RUMWWMSVSA-N. The full InChI is InChI=1S/C31H33NO3/c1-6-16-31(17-7-2)28-18-23(21(4)32-35-22(5)33)12-14-26(28)27-15-13-24(19-29(27)31)30(34)25-11-9-8-10-20(25)3/h8-15,18-19H,6-7,16-17H2,1-5H3/b32-21+.
What are the key properties of [(E)-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]ethylideneamino] acetate?
[(E)-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]ethylideneamino] acetate has a molecular weight of 467.61 g/mol, XLogP of 7.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]ethylideneamino] acetate is sourced from PubChem (CID 118371864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).