4-[methyl-[[4-(2-methylphenyl)-2-oxochromen-7-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid

C26H27NO5 — CID 167498673

IUPAC4-[methyl-[[4-(2-methylphenyl)-2-oxochromen-7-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccccc1-c1cc(=O)oc2cc(CN(C)C(=O)C3CCC(C(=O)O)CC3)ccc12
InChIInChI=1S/C26H27NO5/c1-16-5-3-4-6-20(16)22-14-24(28)32-23-13-17(7-12-21(22)23)15-27(2)25(29)18-8-10-19(11-9-18)26(30)31/h3-7,12-14,18-19H,8-11,15H2,1-2H3,(H,30,31)
InChIKeyKDFGICHXINDXPR-UHFFFAOYSA-N
MW433.50 g/mol
LogP4.62
Rot. Bonds5

About 4-[methyl-[[4-(2-methylphenyl)-2-oxochromen-7-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid

4-[methyl-[[4-(2-methylphenyl)-2-oxochromen-7-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 167498673) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is 4-[methyl-[[4-(2-methylphenyl)-2-oxochromen-7-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[methyl-[[4-(2-methylphenyl)-2-oxochromen-7-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID167498673
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name4-[methyl-[[4-(2-methylphenyl)-2-oxochromen-7-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccccc1-c1cc(=O)oc2cc(CN(C)C(=O)C3CCC(C(=O)O)CC3)ccc12
InChIInChI=1S/C26H27NO5/c1-16-5-3-4-6-20(16)22-14-24(28)32-23-13-17(7-12-21(22)23)15-27(2)25(29)18-8-10-19(11-9-18)26(30)31/h3-7,12-14,18-19H,8-11,15H2,1-2H3,(H,30,31)
InChIKeyKDFGICHXINDXPR-UHFFFAOYSA-N
XLogP4.62
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-cyclopropyl-4-(2-methylphenyl)chromen-2-one
CID 167498753
trans-(1S,2S)-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]cyclopropane-1-carboxylic acid
CID 167498737
7-cyclopropyl-4-(2-methylphenyl)chromen-2-one;formamide
CID 167499260
(2R)-3-hydroxy-N,N-dimethyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanamide
CID 155099166
ethyl 2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoate
CID 167499034
3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanamide
CID 167499125
4-[(3-bromophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63784849
7-(1-hydroxyethyl)-4-(2-methylphenyl)chromen-2-one
CID 167498961
2-methyl-2-[[2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetyl]amino]propanoic acid
CID 167498923
2-methyl-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid
CID 167498679
tert-butyl 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetate
CID 167498931
(2S)-2-(methoxymethyl)-2-methyl-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid
CID 167498814

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[[4-(2-methylphenyl)-2-oxochromen-7-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[methyl-[[4-(2-methylphenyl)-2-oxochromen-7-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 167498673) is 4-[methyl-[[4-(2-methylphenyl)-2-oxochromen-7-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[methyl-[[4-(2-methylphenyl)-2-oxochromen-7-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[methyl-[[4-(2-methylphenyl)-2-oxochromen-7-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid is Cc1ccccc1-c1cc(=O)oc2cc(CN(C)C(=O)C3CCC(C(=O)O)CC3)ccc12.
What is the InChIKey of 4-[methyl-[[4-(2-methylphenyl)-2-oxochromen-7-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is KDFGICHXINDXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-16-5-3-4-6-20(16)22-14-24(28)32-23-13-17(7-12-21(22)23)15-27(2)25(29)18-8-10-19(11-9-18)26(30)31/h3-7,12-14,18-19H,8-11,15H2,1-2H3,(H,30,31).
What are the key properties of 4-[methyl-[[4-(2-methylphenyl)-2-oxochromen-7-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid?
4-[methyl-[[4-(2-methylphenyl)-2-oxochromen-7-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 433.50 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[[4-(2-methylphenyl)-2-oxochromen-7-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167498673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).