4-[[(E)-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]amino]benzoate

C17H18NO3- — CID 7015221

IUPAC4-[[(E)-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]amino]benzoate
SMILESCC1(C)CC(=O)C=C(/C=C/Nc2ccc(C(=O)[O-])cc2)C1
InChIInChI=1S/C17H19NO3/c1-17(2)10-12(9-15(19)11-17)7-8-18-14-5-3-13(4-6-14)16(20)21/h3-9,18H,10-11H2,1-2H3,(H,20,21)/p-1/b8-7+
InChIKeyBAIFRGXCNIHTKC-BQYQJAHWSA-M
MW284.34 g/mol
LogP2.29
Rot. Bonds4

About 4-[[(E)-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]amino]benzoate

4-[[(E)-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]amino]benzoate (PubChem CID 7015221) has the molecular formula C17H18NO3- and a molecular weight of 284.34 g/mol. Its IUPAC name is 4-[[(E)-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]amino]benzoate.

Molecular Properties

Compound Name4-[[(E)-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]amino]benzoate
PubChem CID7015221
Molecular FormulaC17H18NO3-
Molecular Weight284.34 g/mol
Exact Mass284.13
IUPAC Name4-[[(E)-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]amino]benzoate
SMILESCC1(C)CC(=O)C=C(/C=C/Nc2ccc(C(=O)[O-])cc2)C1
InChIInChI=1S/C17H19NO3/c1-17(2)10-12(9-15(19)11-17)7-8-18-14-5-3-13(4-6-14)16(20)21/h3-9,18H,10-11H2,1-2H3,(H,20,21)/p-1/b8-7+
InChIKeyBAIFRGXCNIHTKC-BQYQJAHWSA-M
XLogP2.29
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(E)-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]amino]benzoate with MolForge

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Related Compounds

5,5-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one
CID 15626300
3-[2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-one
CID 72615032
3-[(E)-2-(2-fluorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one
CID 151206601
4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-N,N-diethylbenzamide
CID 17383278
ethyl 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoate
CID 3308365
N-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-(trifluoromethyl)benzamide
CID 134387048
N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]acetamide
CID 9032671
3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one
CID 10541205
2-[(Z)-3-(4-methoxyanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 5389023
N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-nitrobenzohydrazide
CID 4013981
2-[3-(4-bromoanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 4592912
3-(4-anilinoanilino)-5,5-dimethylcyclohex-2-en-1-one
CID 895503

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]amino]benzoate?
The IUPAC name of 4-[[(E)-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]amino]benzoate (CID 7015221) is 4-[[(E)-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]amino]benzoate.
What is the SMILES notation for 4-[[(E)-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]amino]benzoate?
The canonical SMILES for 4-[[(E)-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]amino]benzoate is CC1(C)CC(=O)C=C(/C=C/Nc2ccc(C(=O)[O-])cc2)C1.
What is the InChIKey of 4-[[(E)-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]amino]benzoate?
The InChIKey is BAIFRGXCNIHTKC-BQYQJAHWSA-M. The full InChI is InChI=1S/C17H19NO3/c1-17(2)10-12(9-15(19)11-17)7-8-18-14-5-3-13(4-6-14)16(20)21/h3-9,18H,10-11H2,1-2H3,(H,20,21)/p-1/b8-7+.
What are the key properties of 4-[[(E)-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]amino]benzoate?
4-[[(E)-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]amino]benzoate has a molecular weight of 284.34 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]amino]benzoate is sourced from PubChem (CID 7015221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).