methanamine;2-[1-[6-methyl-2-[(3Z)-4-methylidene-3-propylidenecyclohexa-1,5-dien-1-yl]-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid

C31H31F3N2O4 — CID 166146963

IUPACmethanamine;2-[1-[6-methyl-2-[(3Z)-4-methylidene-3-propylidenecyclohexa-1,5-dien-1-yl]-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid
SMILESC=c1ccc(-c2oc3c(C(C)Nc4ccccc4C(=O)O)cc(C)cc3c(=O)c2C(F)(F)F)c/c1=C/CC.CN
InChIInChI=1S/C30H26F3NO4.CH5N/c1-5-8-19-15-20(12-11-17(19)3)27-25(30(31,32)33)26(35)23-14-16(2)13-22(28(23)38-27)18(4)34-24-10-7-6-9-21(24)29(36)37;1-2/h6-15,18,34H,3,5H2,1-2,4H3,(H,36,37);2H2,1H3/b19-8-;
InChIKeyZWUJVPJTPCEIBQ-SRJUEMFDSA-N
MW552.59 g/mol
LogP5.83
Rot. Bonds6

About methanamine;2-[1-[6-methyl-2-[(3Z)-4-methylidene-3-propylidenecyclohexa-1,5-dien-1-yl]-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid

methanamine;2-[1-[6-methyl-2-[(3Z)-4-methylidene-3-propylidenecyclohexa-1,5-dien-1-yl]-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid (PubChem CID 166146963) has the molecular formula C31H31F3N2O4 and a molecular weight of 552.59 g/mol. Its IUPAC name is methanamine;2-[1-[6-methyl-2-[(3Z)-4-methylidene-3-propylidenecyclohexa-1,5-dien-1-yl]-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Namemethanamine;2-[1-[6-methyl-2-[(3Z)-4-methylidene-3-propylidenecyclohexa-1,5-dien-1-yl]-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid
PubChem CID166146963
Molecular FormulaC31H31F3N2O4
Molecular Weight552.59 g/mol
Exact Mass552.22
IUPAC Namemethanamine;2-[1-[6-methyl-2-[(3Z)-4-methylidene-3-propylidenecyclohexa-1,5-dien-1-yl]-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid
SMILESC=c1ccc(-c2oc3c(C(C)Nc4ccccc4C(=O)O)cc(C)cc3c(=O)c2C(F)(F)F)c/c1=C/CC.CN
InChIInChI=1S/C30H26F3NO4.CH5N/c1-5-8-19-15-20(12-11-17(19)3)27-25(30(31,32)33)26(35)23-14-16(2)13-22(28(23)38-27)18(4)34-24-10-7-6-9-21(24)29(36)37;1-2/h6-15,18,34H,3,5H2,1-2,4H3,(H,36,37);2H2,1H3/b19-8-;
InChIKeyZWUJVPJTPCEIBQ-SRJUEMFDSA-N
XLogP5.83
TPSA105.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.59
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methanamine;2-[1-[6-methyl-2-[(3Z)-4-methylidene-3-propylidenecyclohexa-1,5-dien-1-yl]-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid with MolForge

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Related Compounds

tert-butyl 2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoate
CID 166147066
2-[[(1R)-1-[6-methyl-4-oxo-3-(3-oxobutylamino)-2-phenylchromen-8-yl]ethyl]amino]benzoic acid
CID 174164027
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
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-[1-[2-(6-methoxy-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111666
2-[1-[2-(3-cyanophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111032
2-[1-[9-methyl-7-oxo-3-(trifluoromethyl)-5H-isochromeno[4,3-b]chromen-11-yl]ethylamino]benzoic acid
CID 172553547
potassium;3-[4-[8-[1-(2-carboxyanilino)ethyl]-3,6-dimethyl-4-oxochromen-2-yl]phenyl]prop-2-enyl-methylphosphanide;ethane
CID 166111131
2-[1-[2-[4-(2-cyanophenyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111414
tert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate
CID 169270172

Frequently Asked Questions

What is the IUPAC name of methanamine;2-[1-[6-methyl-2-[(3Z)-4-methylidene-3-propylidenecyclohexa-1,5-dien-1-yl]-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid?
The IUPAC name of methanamine;2-[1-[6-methyl-2-[(3Z)-4-methylidene-3-propylidenecyclohexa-1,5-dien-1-yl]-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid (CID 166146963) is methanamine;2-[1-[6-methyl-2-[(3Z)-4-methylidene-3-propylidenecyclohexa-1,5-dien-1-yl]-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid.
What is the SMILES notation for methanamine;2-[1-[6-methyl-2-[(3Z)-4-methylidene-3-propylidenecyclohexa-1,5-dien-1-yl]-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid?
The canonical SMILES for methanamine;2-[1-[6-methyl-2-[(3Z)-4-methylidene-3-propylidenecyclohexa-1,5-dien-1-yl]-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid is C=c1ccc(-c2oc3c(C(C)Nc4ccccc4C(=O)O)cc(C)cc3c(=O)c2C(F)(F)F)c/c1=C/CC.CN.
What is the InChIKey of methanamine;2-[1-[6-methyl-2-[(3Z)-4-methylidene-3-propylidenecyclohexa-1,5-dien-1-yl]-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid?
The InChIKey is ZWUJVPJTPCEIBQ-SRJUEMFDSA-N. The full InChI is InChI=1S/C30H26F3NO4.CH5N/c1-5-8-19-15-20(12-11-17(19)3)27-25(30(31,32)33)26(35)23-14-16(2)13-22(28(23)38-27)18(4)34-24-10-7-6-9-21(24)29(36)37;1-2/h6-15,18,34H,3,5H2,1-2,4H3,(H,36,37);2H2,1H3/b19-8-;.
What are the key properties of methanamine;2-[1-[6-methyl-2-[(3Z)-4-methylidene-3-propylidenecyclohexa-1,5-dien-1-yl]-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid?
methanamine;2-[1-[6-methyl-2-[(3Z)-4-methylidene-3-propylidenecyclohexa-1,5-dien-1-yl]-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid has a molecular weight of 552.59 g/mol, XLogP of 5.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;2-[1-[6-methyl-2-[(3Z)-4-methylidene-3-propylidenecyclohexa-1,5-dien-1-yl]-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 166146963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).