2-[4-[4-[2-(hydroxymethyl)-4-(phenylcarbamoyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]cyclohexyl]acetic acid

C31H33NO5 — CID 58064528

IUPAC2-[4-[4-[2-(hydroxymethyl)-4-(phenylcarbamoyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)OC(CO)CC4C(=O)Nc3ccccc3)cc2)CC1
InChIInChI=1S/C31H33NO5/c33-19-26-18-28(31(36)32-25-4-2-1-3-5-25)27-15-14-24(17-29(27)37-26)23-12-10-22(11-13-23)21-8-6-20(7-9-21)16-30(34)35/h1-5,10-15,17,20-21,26,28,33H,6-9,16,18-19H2,(H,32,36)(H,34,35)
InChIKeyXWMYDZAXPHFQOV-UHFFFAOYSA-N
MW499.61 g/mol
LogP5.97
Rot. Bonds7

About 2-[4-[4-[2-(hydroxymethyl)-4-(phenylcarbamoyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[2-(hydroxymethyl)-4-(phenylcarbamoyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 58064528) has the molecular formula C31H33NO5 and a molecular weight of 499.61 g/mol. Its IUPAC name is 2-[4-[4-[2-(hydroxymethyl)-4-(phenylcarbamoyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-(hydroxymethyl)-4-(phenylcarbamoyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]cyclohexyl]acetic acid
PubChem CID58064528
Molecular FormulaC31H33NO5
Molecular Weight499.61 g/mol
Exact Mass499.24
IUPAC Name2-[4-[4-[2-(hydroxymethyl)-4-(phenylcarbamoyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)OC(CO)CC4C(=O)Nc3ccccc3)cc2)CC1
InChIInChI=1S/C31H33NO5/c33-19-26-18-28(31(36)32-25-4-2-1-3-5-25)27-15-14-24(17-29(27)37-26)23-12-10-22(11-13-23)21-8-6-20(7-9-21)16-30(34)35/h1-5,10-15,17,20-21,26,28,33H,6-9,16,18-19H2,(H,32,36)(H,34,35)
InChIKeyXWMYDZAXPHFQOV-UHFFFAOYSA-N
XLogP5.97
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[4-[4-[2-(hydroxymethyl)-4-(phenylcarbamoyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]cyclohexyl]acetic acid with MolForge

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Related Compounds

2-[4-[4-[4-(phenylcarbamoyl)-2-propyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064510
2-[4-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064355
2-[4-[4-[4-[(4-aminophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064434
ethane;2-(4-phenylcyclohexyl)-N-(4-phenylphenyl)acetamide
CID 145078209
2-[4-[4-(phenylmethoxycarbonylamino)phenyl]cyclohexyl]acetic acid
CID 59464034
2-[4-[4-[2-[3-(chloromethyl)anilino]-1,3-oxazol-5-yl]phenyl]cyclohexyl]acetic acid
CID 68892824
2-[4-[4-[1-[[4-(hydroxymethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid
CID 58064394
2-[4-[4-(2,1-benzoxazole-3-carbonylamino)phenyl]cyclohexyl]acetic acid
CID 24995152
7-[4-[4-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-oxoethyl]cyclohexyl]phenyl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 58064521
2-[4-(4-carbonochloridoylphenyl)cyclohexyl]acetic acid
CID 87555105
2-[4-(4-carbamoylphenyl)cyclohexyl]acetic acid
CID 174637513
2-[4-[4-[1-(phenylcarbamoyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclohexyl]acetic acid
CID 58064474

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(hydroxymethyl)-4-(phenylcarbamoyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[2-(hydroxymethyl)-4-(phenylcarbamoyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]cyclohexyl]acetic acid (CID 58064528) is 2-[4-[4-[2-(hydroxymethyl)-4-(phenylcarbamoyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[2-(hydroxymethyl)-4-(phenylcarbamoyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[2-(hydroxymethyl)-4-(phenylcarbamoyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)OC(CO)CC4C(=O)Nc3ccccc3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[2-(hydroxymethyl)-4-(phenylcarbamoyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is XWMYDZAXPHFQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO5/c33-19-26-18-28(31(36)32-25-4-2-1-3-5-25)27-15-14-24(17-29(27)37-26)23-12-10-22(11-13-23)21-8-6-20(7-9-21)16-30(34)35/h1-5,10-15,17,20-21,26,28,33H,6-9,16,18-19H2,(H,32,36)(H,34,35).
What are the key properties of 2-[4-[4-[2-(hydroxymethyl)-4-(phenylcarbamoyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[2-(hydroxymethyl)-4-(phenylcarbamoyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 499.61 g/mol, XLogP of 5.97, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(hydroxymethyl)-4-(phenylcarbamoyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 58064528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).