2-[1-[2-[(3Z)-3-(dimethylaminomethylidene)-5-methyl-4-methylidenecyclohexa-1,5-dien-1-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid

C30H30N2O4 — CID 166147142

IUPAC2-[1-[2-[(3Z)-3-(dimethylaminomethylidene)-5-methyl-4-methylidenecyclohexa-1,5-dien-1-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
SMILESC=c1c(C)cc(-c2cc(=O)c3cc(C)cc(C(C)Nc4ccccc4C(=O)O)c3o2)c/c1=C/N(C)C
InChIInChI=1S/C30H30N2O4/c1-17-11-24(20(4)31-26-10-8-7-9-23(26)30(34)35)29-25(12-17)27(33)15-28(36-29)21-13-18(2)19(3)22(14-21)16-32(5)6/h7-16,20,31H,3H2,1-2,4-6H3,(H,34,35)/b22-16-
InChIKeyIQJOXAHDDQAXSH-JWGURIENSA-N
MW482.58 g/mol
LogP4.66
Rot. Bonds6

About 2-[1-[2-[(3Z)-3-(dimethylaminomethylidene)-5-methyl-4-methylidenecyclohexa-1,5-dien-1-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid

2-[1-[2-[(3Z)-3-(dimethylaminomethylidene)-5-methyl-4-methylidenecyclohexa-1,5-dien-1-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid (PubChem CID 166147142) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-[1-[2-[(3Z)-3-(dimethylaminomethylidene)-5-methyl-4-methylidenecyclohexa-1,5-dien-1-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[2-[(3Z)-3-(dimethylaminomethylidene)-5-methyl-4-methylidenecyclohexa-1,5-dien-1-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
PubChem CID166147142
Molecular FormulaC30H30N2O4
Molecular Weight482.58 g/mol
Exact Mass482.22
IUPAC Name2-[1-[2-[(3Z)-3-(dimethylaminomethylidene)-5-methyl-4-methylidenecyclohexa-1,5-dien-1-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
SMILESC=c1c(C)cc(-c2cc(=O)c3cc(C)cc(C(C)Nc4ccccc4C(=O)O)c3o2)c/c1=C/N(C)C
InChIInChI=1S/C30H30N2O4/c1-17-11-24(20(4)31-26-10-8-7-9-23(26)30(34)35)29-25(12-17)27(33)15-28(36-29)21-13-18(2)19(3)22(14-21)16-32(5)6/h7-16,20,31H,3H2,1-2,4-6H3,(H,34,35)/b22-16-
InChIKeyIQJOXAHDDQAXSH-JWGURIENSA-N
XLogP4.66
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-[2-[(3Z)-3-(dimethylaminomethylidene)-5-methyl-4-methylidenecyclohexa-1,5-dien-1-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111045
2-[1-(6-methyl-4-oxo-2-pyrimidin-2-ylchromen-8-yl)ethylamino]benzoic acid
CID 166111755
2-[1-[6-methyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166111769
2-[1-[2-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111250
2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166146838
2-[1-[6-methyl-4-oxo-2-(2-phenyl-1,3-thiazol-5-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166589503
2-[1-[2-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111348
2-[1-[6-methyl-2-(1-methylindol-6-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166147238
2-[1-[6-methyl-2-(6-methylsulfanyl-3-pyridinyl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111558
2-[1-[6-methyl-2-(2-methylpyrazolo[1,5-a]pyridin-6-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166146863
2-[[(1R)-1-[2-[4-(1-cyanocyclopropyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166589422
2-[1-[2-(1H-indazol-6-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166146541

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(3Z)-3-(dimethylaminomethylidene)-5-methyl-4-methylidenecyclohexa-1,5-dien-1-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[2-[(3Z)-3-(dimethylaminomethylidene)-5-methyl-4-methylidenecyclohexa-1,5-dien-1-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid (CID 166147142) is 2-[1-[2-[(3Z)-3-(dimethylaminomethylidene)-5-methyl-4-methylidenecyclohexa-1,5-dien-1-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[2-[(3Z)-3-(dimethylaminomethylidene)-5-methyl-4-methylidenecyclohexa-1,5-dien-1-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[2-[(3Z)-3-(dimethylaminomethylidene)-5-methyl-4-methylidenecyclohexa-1,5-dien-1-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid is C=c1c(C)cc(-c2cc(=O)c3cc(C)cc(C(C)Nc4ccccc4C(=O)O)c3o2)c/c1=C/N(C)C.
What is the InChIKey of 2-[1-[2-[(3Z)-3-(dimethylaminomethylidene)-5-methyl-4-methylidenecyclohexa-1,5-dien-1-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The InChIKey is IQJOXAHDDQAXSH-JWGURIENSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-17-11-24(20(4)31-26-10-8-7-9-23(26)30(34)35)29-25(12-17)27(33)15-28(36-29)21-13-18(2)19(3)22(14-21)16-32(5)6/h7-16,20,31H,3H2,1-2,4-6H3,(H,34,35)/b22-16-.
What are the key properties of 2-[1-[2-[(3Z)-3-(dimethylaminomethylidene)-5-methyl-4-methylidenecyclohexa-1,5-dien-1-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
2-[1-[2-[(3Z)-3-(dimethylaminomethylidene)-5-methyl-4-methylidenecyclohexa-1,5-dien-1-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid has a molecular weight of 482.58 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(3Z)-3-(dimethylaminomethylidene)-5-methyl-4-methylidenecyclohexa-1,5-dien-1-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 166147142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).