4-[[7-methoxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]chromen-2-ylidene]amino]benzoic acid

C25H17F3N2O5 — CID 4078376

IUPAC4-[[7-methoxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]chromen-2-ylidene]amino]benzoic acid
SMILESCOc1ccc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)/c(=N/c3ccc(C(=O)O)cc3)oc2c1
InChIInChI=1S/C25H17F3N2O5/c1-34-19-10-7-15-11-20(22(31)29-18-4-2-3-16(12-18)25(26,27)28)23(35-21(15)13-19)30-17-8-5-14(6-9-17)24(32)33/h2-13H,1H3,(H,29,31)(H,32,33)/b30-23-
InChIKeyYRPBHTYYDZXDDR-WMMMYUQOSA-N
MW482.41 g/mol
LogP5.64
Rot. Bonds5

About 4-[[7-methoxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]chromen-2-ylidene]amino]benzoic acid

4-[[7-methoxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]chromen-2-ylidene]amino]benzoic acid (PubChem CID 4078376) has the molecular formula C25H17F3N2O5 and a molecular weight of 482.41 g/mol. Its IUPAC name is 4-[[7-methoxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]chromen-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[7-methoxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]chromen-2-ylidene]amino]benzoic acid
PubChem CID4078376
Molecular FormulaC25H17F3N2O5
Molecular Weight482.41 g/mol
Exact Mass482.11
IUPAC Name4-[[7-methoxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]chromen-2-ylidene]amino]benzoic acid
SMILESCOc1ccc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)/c(=N/c3ccc(C(=O)O)cc3)oc2c1
InChIInChI=1S/C25H17F3N2O5/c1-34-19-10-7-15-11-20(22(31)29-18-4-2-3-16(12-18)25(26,27)28)23(35-21(15)13-19)30-17-8-5-14(6-9-17)24(32)33/h2-13H,1H3,(H,29,31)(H,32,33)/b30-23-
InChIKeyYRPBHTYYDZXDDR-WMMMYUQOSA-N
XLogP5.64
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.41
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-[(3-chlorophenyl)methylcarbamoyl]-7-methoxychromen-2-ylidene]amino]benzoic acid
CID 4072899
4-[[3-[(2-fluorophenyl)carbamoyl]-6-methoxychromen-2-ylidene]amino]benzoic acid
CID 23766700
2-(4-carbamoylphenyl)imino-N-(4-methoxyphenyl)chromene-3-carboxamide
CID 51368024
N-(3-methoxyphenyl)-2-(4-methylphenyl)iminochromene-3-carboxamide
CID 3963313
6-chloro-N-(3-methoxyphenyl)-2-phenyliminochromene-3-carboxamide
CID 3577385
2-(3-chloro-4-methylphenyl)imino-N-(4-methoxyphenyl)chromene-3-carboxamide
CID 51368049
7-hydroxy-2-hydroxyimino-N-(3-methoxyphenyl)chromene-3-carboxamide
CID 135473864
4-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]-6-methoxychromen-2-ylidene]amino]benzoate
CID 4072902
2-(4-methoxyphenyl)imino-N-(6-methyl-2-pyridinyl)chromene-3-carboxamide
CID 51370455
2-(3-fluoro-4-methoxyphenyl)imino-N-(4-methoxyphenyl)chromene-3-carboxamide
CID 51368055
4-[[3-[(2,4-dimethoxyphenyl)carbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid
CID 4078537
2-(3,5-dimethoxyphenyl)imino-5-(hydroxymethyl)-8-methyl-N-[3-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridine-3-carboxamide
CID 4615110

Frequently Asked Questions

What is the IUPAC name of 4-[[7-methoxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]chromen-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[7-methoxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]chromen-2-ylidene]amino]benzoic acid (CID 4078376) is 4-[[7-methoxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]chromen-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[7-methoxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]chromen-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[7-methoxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]chromen-2-ylidene]amino]benzoic acid is COc1ccc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)/c(=N/c3ccc(C(=O)O)cc3)oc2c1.
What is the InChIKey of 4-[[7-methoxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]chromen-2-ylidene]amino]benzoic acid?
The InChIKey is YRPBHTYYDZXDDR-WMMMYUQOSA-N. The full InChI is InChI=1S/C25H17F3N2O5/c1-34-19-10-7-15-11-20(22(31)29-18-4-2-3-16(12-18)25(26,27)28)23(35-21(15)13-19)30-17-8-5-14(6-9-17)24(32)33/h2-13H,1H3,(H,29,31)(H,32,33)/b30-23-.
What are the key properties of 4-[[7-methoxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]chromen-2-ylidene]amino]benzoic acid?
4-[[7-methoxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]chromen-2-ylidene]amino]benzoic acid has a molecular weight of 482.41 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-methoxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]chromen-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 4078376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).