[(E)-[1-(9,9-dipropylfluoren-2-yl)-1-oxooctan-2-ylidene]amino] acetate

C29H37NO3 — CID 164786886

IUPAC[(E)-[1-(9,9-dipropylfluoren-2-yl)-1-oxooctan-2-ylidene]amino] acetate
SMILESCCCCCC/C(=N\OC(C)=O)C(=O)c1ccc2c(c1)C(CCC)(CCC)c1ccccc1-2
InChIInChI=1S/C29H37NO3/c1-5-8-9-10-15-27(30-33-21(4)31)28(32)22-16-17-24-23-13-11-12-14-25(23)29(18-6-2,19-7-3)26(24)20-22/h11-14,16-17,20H,5-10,15,18-19H2,1-4H3/b30-27+
InChIKeyYWEXBVFVZZOESR-KDJFERLWSA-N
MW447.62 g/mol
LogP7.63
Rot. Bonds12

About [(E)-[1-(9,9-dipropylfluoren-2-yl)-1-oxooctan-2-ylidene]amino] acetate

[(E)-[1-(9,9-dipropylfluoren-2-yl)-1-oxooctan-2-ylidene]amino] acetate (PubChem CID 164786886) has the molecular formula C29H37NO3 and a molecular weight of 447.62 g/mol. Its IUPAC name is [(E)-[1-(9,9-dipropylfluoren-2-yl)-1-oxooctan-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[1-(9,9-dipropylfluoren-2-yl)-1-oxooctan-2-ylidene]amino] acetate
PubChem CID164786886
Molecular FormulaC29H37NO3
Molecular Weight447.62 g/mol
Exact Mass447.28
IUPAC Name[(E)-[1-(9,9-dipropylfluoren-2-yl)-1-oxooctan-2-ylidene]amino] acetate
SMILESCCCCCC/C(=N\OC(C)=O)C(=O)c1ccc2c(c1)C(CCC)(CCC)c1ccccc1-2
InChIInChI=1S/C29H37NO3/c1-5-8-9-10-15-27(30-33-21(4)31)28(32)22-16-17-24-23-13-11-12-14-25(23)29(18-6-2,19-7-3)26(24)20-22/h11-14,16-17,20H,5-10,15,18-19H2,1-4H3/b30-27+
InChIKeyYWEXBVFVZZOESR-KDJFERLWSA-N
XLogP7.63
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

3,3-dimethyl-5-m-tolyl-2,3-dihydro-1H-inden-1-one
CID 45483822
3-Phenyl-1,2-indandione 2-oxime
CID 9603857
Indanone, 2-hydroxyimino-4,7-dimethyl-
CID 6414058
Indanone, 2-hydroxyimino-4-methyl-
CID 9603300
2,7-Di-tert-butyl-9H-fluorene-9-one
CID 12254840
9H-Fluoren-9-one, 2-(1,1-dimethylethyl)-
CID 12254838
3-Tert-butylfluoren-9-one
CID 12254839
2,7-Diheptanoyl-fluorene
CID 12266662
(2E)-2-hydroxyimino-4,5-dimethyl-3H-inden-1-one
CID 13809871
(2E)-2-hydroxyimino-4,6-dimethyl-3H-inden-1-one
CID 13809872
(2E)-2-hydroxyimino-5,6-dimethyl-3H-inden-1-one
CID 13809873
(2E)-2-hydroxyimino-6,7-dimethyl-3H-inden-1-one
CID 13809875

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(9,9-dipropylfluoren-2-yl)-1-oxooctan-2-ylidene]amino] acetate?
The IUPAC name of [(E)-[1-(9,9-dipropylfluoren-2-yl)-1-oxooctan-2-ylidene]amino] acetate (CID 164786886) is [(E)-[1-(9,9-dipropylfluoren-2-yl)-1-oxooctan-2-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[1-(9,9-dipropylfluoren-2-yl)-1-oxooctan-2-ylidene]amino] acetate?
The canonical SMILES for [(E)-[1-(9,9-dipropylfluoren-2-yl)-1-oxooctan-2-ylidene]amino] acetate is CCCCCC/C(=N\OC(C)=O)C(=O)c1ccc2c(c1)C(CCC)(CCC)c1ccccc1-2.
What is the InChIKey of [(E)-[1-(9,9-dipropylfluoren-2-yl)-1-oxooctan-2-ylidene]amino] acetate?
The InChIKey is YWEXBVFVZZOESR-KDJFERLWSA-N. The full InChI is InChI=1S/C29H37NO3/c1-5-8-9-10-15-27(30-33-21(4)31)28(32)22-16-17-24-23-13-11-12-14-25(23)29(18-6-2,19-7-3)26(24)20-22/h11-14,16-17,20H,5-10,15,18-19H2,1-4H3/b30-27+.
What are the key properties of [(E)-[1-(9,9-dipropylfluoren-2-yl)-1-oxooctan-2-ylidene]amino] acetate?
[(E)-[1-(9,9-dipropylfluoren-2-yl)-1-oxooctan-2-ylidene]amino] acetate has a molecular weight of 447.62 g/mol, XLogP of 7.63, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(9,9-dipropylfluoren-2-yl)-1-oxooctan-2-ylidene]amino] acetate is sourced from PubChem (CID 164786886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).