2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid;(Z)-2-(phosphanylidenemethyl)but-2-enenitrile

C32H31N2O4P — CID 166111427

IUPAC2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid;(Z)-2-(phosphanylidenemethyl)but-2-enenitrile
SMILESCc1cccc(-c2oc3c(C(C)Nc4ccccc4C(=O)O)cc(C)cc3c(=O)c2C)c1.[H]/P=C/C(C#N)=C\C
InChIInChI=1S/C27H25NO4.C5H6NP/c1-15-8-7-9-19(12-15)25-17(3)24(29)22-14-16(2)13-21(26(22)32-25)18(4)28-23-11-6-5-10-20(23)27(30)31;1-2-5(3-6)4-7/h5-14,18,28H,1-4H3,(H,30,31);2,4,7H,1H3/b;5-2-
InChIKeyHNZRRXSIJRUUER-HKMNGLQQSA-N
MW538.58 g/mol
LogP7.66
Rot. Bonds6

About 2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid;(Z)-2-(phosphanylidenemethyl)but-2-enenitrile

2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid;(Z)-2-(phosphanylidenemethyl)but-2-enenitrile (PubChem CID 166111427) has the molecular formula C32H31N2O4P and a molecular weight of 538.58 g/mol. Its IUPAC name is 2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid;(Z)-2-(phosphanylidenemethyl)but-2-enenitrile.

Molecular Properties

Compound Name2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid;(Z)-2-(phosphanylidenemethyl)but-2-enenitrile
PubChem CID166111427
Molecular FormulaC32H31N2O4P
Molecular Weight538.58 g/mol
Exact Mass538.20
IUPAC Name2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid;(Z)-2-(phosphanylidenemethyl)but-2-enenitrile
SMILESCc1cccc(-c2oc3c(C(C)Nc4ccccc4C(=O)O)cc(C)cc3c(=O)c2C)c1.[H]/P=C/C(C#N)=C\C
InChIInChI=1S/C27H25NO4.C5H6NP/c1-15-8-7-9-19(12-15)25-17(3)24(29)22-14-16(2)13-21(26(22)32-25)18(4)28-23-11-6-5-10-20(23)27(30)31;1-2-5(3-6)4-7/h5-14,18,28H,1-4H3,(H,30,31);2,4,7H,1H3/b;5-2-
InChIKeyHNZRRXSIJRUUER-HKMNGLQQSA-N
XLogP7.66
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.58
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[1-[2-(3-cyanophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111032
5-chloro-2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 174163935
2-[1-[2-[4-(2-cyanophenyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111414
5-cyano-2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoic acid
CID 166589419
5-cyano-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzoic acid
CID 166111184
2-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111101
2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-5-(trifluoromethyl)benzoic acid
CID 166111310
3-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylic acid
CID 174163929
ethane;2-[1-[2-[4-[(E)-hept-2-en-3-yl]phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111336
3-[4-[8-[1-(2-carboxyanilino)ethyl]-3,6-dimethyl-4-oxochromen-2-yl]phenyl]prop-2-enyl-methylphosphanide
CID 166111132
2-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylbenzamide
CID 169270094
potassium;3-[4-[8-[1-(2-carboxyanilino)ethyl]-3,6-dimethyl-4-oxochromen-2-yl]phenyl]prop-2-enyl-methylphosphanide;ethane
CID 166111131

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid;(Z)-2-(phosphanylidenemethyl)but-2-enenitrile?
The IUPAC name of 2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid;(Z)-2-(phosphanylidenemethyl)but-2-enenitrile (CID 166111427) is 2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid;(Z)-2-(phosphanylidenemethyl)but-2-enenitrile.
What is the SMILES notation for 2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid;(Z)-2-(phosphanylidenemethyl)but-2-enenitrile?
The canonical SMILES for 2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid;(Z)-2-(phosphanylidenemethyl)but-2-enenitrile is Cc1cccc(-c2oc3c(C(C)Nc4ccccc4C(=O)O)cc(C)cc3c(=O)c2C)c1.[H]/P=C/C(C#N)=C\C.
What is the InChIKey of 2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid;(Z)-2-(phosphanylidenemethyl)but-2-enenitrile?
The InChIKey is HNZRRXSIJRUUER-HKMNGLQQSA-N. The full InChI is InChI=1S/C27H25NO4.C5H6NP/c1-15-8-7-9-19(12-15)25-17(3)24(29)22-14-16(2)13-21(26(22)32-25)18(4)28-23-11-6-5-10-20(23)27(30)31;1-2-5(3-6)4-7/h5-14,18,28H,1-4H3,(H,30,31);2,4,7H,1H3/b;5-2-.
What are the key properties of 2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid;(Z)-2-(phosphanylidenemethyl)but-2-enenitrile?
2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid;(Z)-2-(phosphanylidenemethyl)but-2-enenitrile has a molecular weight of 538.58 g/mol, XLogP of 7.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid;(Z)-2-(phosphanylidenemethyl)but-2-enenitrile is sourced from PubChem (CID 166111427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).