2-[4-[4-(phenylmethoxycarbonylamino)phenyl]cyclohexyl]acetic acid

C22H25NO4 — CID 59464034

IUPAC2-[4-[4-(phenylmethoxycarbonylamino)phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(NC(=O)OCc3ccccc3)cc2)CC1
InChIInChI=1S/C22H25NO4/c24-21(25)14-16-6-8-18(9-7-16)19-10-12-20(13-11-19)23-22(26)27-15-17-4-2-1-3-5-17/h1-5,10-13,16,18H,6-9,14-15H2,(H,23,26)(H,24,25)
InChIKeyMXYFBNLRQPGYOE-UHFFFAOYSA-N
MW367.45 g/mol
LogP5.18
Rot. Bonds6

About 2-[4-[4-(phenylmethoxycarbonylamino)phenyl]cyclohexyl]acetic acid

2-[4-[4-(phenylmethoxycarbonylamino)phenyl]cyclohexyl]acetic acid (PubChem CID 59464034) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[4-[4-(phenylmethoxycarbonylamino)phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(phenylmethoxycarbonylamino)phenyl]cyclohexyl]acetic acid
PubChem CID59464034
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name2-[4-[4-(phenylmethoxycarbonylamino)phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(NC(=O)OCc3ccccc3)cc2)CC1
InChIInChI=1S/C22H25NO4/c24-21(25)14-16-6-8-18(9-7-16)19-10-12-20(13-11-19)23-22(26)27-15-17-4-2-1-3-5-17/h1-5,10-13,16,18H,6-9,14-15H2,(H,23,26)(H,24,25)
InChIKeyMXYFBNLRQPGYOE-UHFFFAOYSA-N
XLogP5.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.45
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]acetic acid
CID 165486263
[4-(phenylmethoxycarbonylamino)phenyl] cyclopropanecarboxylate
CID 67154778
benzyl N-[4-(chlorooxymethyl)phenyl]carbamate
CID 70641351
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
N-[4-(hydroxymethyl)phenyl]-2-(4-phenylcyclohexyl)acetamide
CID 121325134
benzyl N-[4-(2-aminoethyl)phenyl]carbamate
CID 86810400
benzyl N-(4-acetylphenyl)carbamate
CID 2994007
benzyl N-[4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamate
CID 58978058
2-[4-[4-(2,1-benzoxazole-3-carbonylamino)phenyl]cyclohexyl]acetic acid
CID 24995152
benzyl N-(4-isocyanatophenyl)carbamate
CID 169355606
2-[4-(4-carbamoylphenyl)cyclohexyl]acetic acid
CID 174637513
2-[4-(4-ethylphenyl)cyclohexyl]acetic acid
CID 82295361

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(phenylmethoxycarbonylamino)phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-(phenylmethoxycarbonylamino)phenyl]cyclohexyl]acetic acid (CID 59464034) is 2-[4-[4-(phenylmethoxycarbonylamino)phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(phenylmethoxycarbonylamino)phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-(phenylmethoxycarbonylamino)phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(NC(=O)OCc3ccccc3)cc2)CC1.
What is the InChIKey of 2-[4-[4-(phenylmethoxycarbonylamino)phenyl]cyclohexyl]acetic acid?
The InChIKey is MXYFBNLRQPGYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c24-21(25)14-16-6-8-18(9-7-16)19-10-12-20(13-11-19)23-22(26)27-15-17-4-2-1-3-5-17/h1-5,10-13,16,18H,6-9,14-15H2,(H,23,26)(H,24,25).
What are the key properties of 2-[4-[4-(phenylmethoxycarbonylamino)phenyl]cyclohexyl]acetic acid?
2-[4-[4-(phenylmethoxycarbonylamino)phenyl]cyclohexyl]acetic acid has a molecular weight of 367.45 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(phenylmethoxycarbonylamino)phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 59464034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).