trans-(1S,2S)-2-[[4-(4-chlorophenoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid

C21H22ClNO4 — CID 42339176

IUPACtrans-(1S,2S)-2-[[4-(4-chlorophenoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1C(=O)NCc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H22ClNO4/c22-15-7-11-17(12-8-15)27-16-9-5-14(6-10-16)13-23-20(24)18-3-1-2-4-19(18)21(25)26/h5-12,18-19H,1-4,13H2,(H,23,24)(H,25,26)/t18-,19-/m0/s1
InChIKeySYHZJASQODJPCM-OALUTQOASA-N
MW387.86 g/mol
LogP4.64
Rot. Bonds6

About trans-(1S,2S)-2-[[4-(4-chlorophenoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[[4-(4-chlorophenoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 42339176) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[4-(4-chlorophenoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[4-(4-chlorophenoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID42339176
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Nametrans-(1S,2S)-2-[[4-(4-chlorophenoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1C(=O)NCc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H22ClNO4/c22-15-7-11-17(12-8-15)27-16-9-5-14(6-10-16)13-23-20(24)18-3-1-2-4-19(18)21(25)26/h5-12,18-19H,1-4,13H2,(H,23,24)(H,25,26)/t18-,19-/m0/s1
InChIKeySYHZJASQODJPCM-OALUTQOASA-N
XLogP4.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 62537256
cis-(1S,2R)-2-[2-(4-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 1265526
cis-(1R,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 887867
2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 2933604
2-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60791872
2-[2-[4-(4-methylphenoxy)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 22684450
2-amino-N-[(4-chlorophenyl)methyl]cyclopentane-1-carboxamide
CID 64823496
2-[[4-[(4-chlorophenyl)methoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 22688975
5-[(4-chlorophenyl)methylcarbamoyl]oxolane-2-carboxylic acid
CID 102687496
trans-(1S,2S)-N-[(4-chlorophenyl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 887980
2-[(6-methoxy-3-pyridinyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 60940395
2-[2-[4-(3-methoxyphenoxy)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 20984831

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[4-(4-chlorophenoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[[4-(4-chlorophenoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 42339176) is trans-(1S,2S)-2-[[4-(4-chlorophenoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[[4-(4-chlorophenoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[[4-(4-chlorophenoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@@H]1C(=O)NCc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of trans-(1S,2S)-2-[[4-(4-chlorophenoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is SYHZJASQODJPCM-OALUTQOASA-N. The full InChI is InChI=1S/C21H22ClNO4/c22-15-7-11-17(12-8-15)27-16-9-5-14(6-10-16)13-23-20(24)18-3-1-2-4-19(18)21(25)26/h5-12,18-19H,1-4,13H2,(H,23,24)(H,25,26)/t18-,19-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[4-(4-chlorophenoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[[4-(4-chlorophenoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 387.86 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[4-(4-chlorophenoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 42339176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).