ethane;2-[1-[2-[4-[(E)-hept-2-en-3-yl]phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid

C35H41NO4 — CID 166111336

IUPACethane;2-[1-[2-[4-[(E)-hept-2-en-3-yl]phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
SMILESC/C=C(\CCCC)c1ccc(-c2oc3c(C(C)Nc4ccccc4C(=O)O)cc(C)cc3c(=O)c2C)cc1.CC
InChIInChI=1S/C33H35NO4.C2H6/c1-6-8-11-23(7-2)24-14-16-25(17-15-24)31-21(4)30(35)28-19-20(3)18-27(32(28)38-31)22(5)34-29-13-10-9-12-26(29)33(36)37;1-2/h7,9-10,12-19,22,34H,6,8,11H2,1-5H3,(H,36,37);1-2H3/b23-7+;
InChIKeyMLTSNOXIGBDSOX-AEQFYWSMSA-N
MW539.72 g/mol
LogP9.57
Rot. Bonds9

About ethane;2-[1-[2-[4-[(E)-hept-2-en-3-yl]phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid

ethane;2-[1-[2-[4-[(E)-hept-2-en-3-yl]phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid (PubChem CID 166111336) has the molecular formula C35H41NO4 and a molecular weight of 539.72 g/mol. Its IUPAC name is ethane;2-[1-[2-[4-[(E)-hept-2-en-3-yl]phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Nameethane;2-[1-[2-[4-[(E)-hept-2-en-3-yl]phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
PubChem CID166111336
Molecular FormulaC35H41NO4
Molecular Weight539.72 g/mol
Exact Mass539.30
IUPAC Nameethane;2-[1-[2-[4-[(E)-hept-2-en-3-yl]phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
SMILESC/C=C(\CCCC)c1ccc(-c2oc3c(C(C)Nc4ccccc4C(=O)O)cc(C)cc3c(=O)c2C)cc1.CC
InChIInChI=1S/C33H35NO4.C2H6/c1-6-8-11-23(7-2)24-14-16-25(17-15-24)31-21(4)30(35)28-19-20(3)18-27(32(28)38-31)22(5)34-29-13-10-9-12-26(29)33(36)37;1-2/h7,9-10,12-19,22,34H,6,8,11H2,1-5H3,(H,36,37);1-2H3/b23-7+;
InChIKeyMLTSNOXIGBDSOX-AEQFYWSMSA-N
XLogP9.57
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 59.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[8-[1-(2-carboxyanilino)ethyl]-3,6-dimethyl-4-oxochromen-2-yl]phenyl]prop-2-enyl-methylphosphanide
CID 166111132
2-[1-[2-[4-(2-cyanophenyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111414
potassium;3-[4-[8-[1-(2-carboxyanilino)ethyl]-3,6-dimethyl-4-oxochromen-2-yl]phenyl]prop-2-enyl-methylphosphanide;ethane
CID 166111131
2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N,N-diethylbenzamide
CID 169270128
2-[1-[2-(6-methoxy-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111666
2-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111101
2-[1-[2-[(2E)-5-(dimethylamino)hexa-2,5-dien-3-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid;ethane;propane
CID 166111587
2-[1-[2-(3-cyanophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111032
tert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate
CID 169270172
2-[[(1R)-1-[6-methyl-4-oxo-3-(3-oxobutylamino)-2-phenylchromen-8-yl]ethyl]amino]benzoic acid
CID 174164027
3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one
CID 169269773
2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-5-(trifluoromethyl)benzoic acid
CID 166111310

Frequently Asked Questions

What is the IUPAC name of ethane;2-[1-[2-[4-[(E)-hept-2-en-3-yl]phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The IUPAC name of ethane;2-[1-[2-[4-[(E)-hept-2-en-3-yl]phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid (CID 166111336) is ethane;2-[1-[2-[4-[(E)-hept-2-en-3-yl]phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid.
What is the SMILES notation for ethane;2-[1-[2-[4-[(E)-hept-2-en-3-yl]phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The canonical SMILES for ethane;2-[1-[2-[4-[(E)-hept-2-en-3-yl]phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid is C/C=C(\CCCC)c1ccc(-c2oc3c(C(C)Nc4ccccc4C(=O)O)cc(C)cc3c(=O)c2C)cc1.CC.
What is the InChIKey of ethane;2-[1-[2-[4-[(E)-hept-2-en-3-yl]phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The InChIKey is MLTSNOXIGBDSOX-AEQFYWSMSA-N. The full InChI is InChI=1S/C33H35NO4.C2H6/c1-6-8-11-23(7-2)24-14-16-25(17-15-24)31-21(4)30(35)28-19-20(3)18-27(32(28)38-31)22(5)34-29-13-10-9-12-26(29)33(36)37;1-2/h7,9-10,12-19,22,34H,6,8,11H2,1-5H3,(H,36,37);1-2H3/b23-7+;.
What are the key properties of ethane;2-[1-[2-[4-[(E)-hept-2-en-3-yl]phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
ethane;2-[1-[2-[4-[(E)-hept-2-en-3-yl]phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid has a molecular weight of 539.72 g/mol, XLogP of 9.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[1-[2-[4-[(E)-hept-2-en-3-yl]phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 166111336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).