carbon dioxide;1-(2-chlorophenyl)ethyl N-[5-[4-(4-cyclopropylphenyl)cyclohexyl]-3-methyl-1,2-oxazol-4-yl]carbamate

C29H31ClN2O5 — CID 160531450

IUPACcarbon dioxide;1-(2-chlorophenyl)ethyl N-[5-[4-(4-cyclopropylphenyl)cyclohexyl]-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(C2CCC(c3ccc(C4CC4)cc3)CC2)c1NC(=O)OC(C)c1ccccc1Cl.O=C=O
InChIInChI=1S/C28H31ClN2O3.CO2/c1-17-26(30-28(32)33-18(2)24-5-3-4-6-25(24)29)27(34-31-17)23-15-13-22(14-16-23)21-11-9-20(10-12-21)19-7-8-19;2-1-3/h3-6,9-12,18-19,22-23H,7-8,13-16H2,1-2H3,(H,30,32);
InChIKeyQVPBNRAMEHKLSF-UHFFFAOYSA-N
MW523.03 g/mol
LogP7.68
Rot. Bonds6

About carbon dioxide;1-(2-chlorophenyl)ethyl N-[5-[4-(4-cyclopropylphenyl)cyclohexyl]-3-methyl-1,2-oxazol-4-yl]carbamate

carbon dioxide;1-(2-chlorophenyl)ethyl N-[5-[4-(4-cyclopropylphenyl)cyclohexyl]-3-methyl-1,2-oxazol-4-yl]carbamate (PubChem CID 160531450) has the molecular formula C29H31ClN2O5 and a molecular weight of 523.03 g/mol. Its IUPAC name is carbon dioxide;1-(2-chlorophenyl)ethyl N-[5-[4-(4-cyclopropylphenyl)cyclohexyl]-3-methyl-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Namecarbon dioxide;1-(2-chlorophenyl)ethyl N-[5-[4-(4-cyclopropylphenyl)cyclohexyl]-3-methyl-1,2-oxazol-4-yl]carbamate
PubChem CID160531450
Molecular FormulaC29H31ClN2O5
Molecular Weight523.03 g/mol
Exact Mass522.19
IUPAC Namecarbon dioxide;1-(2-chlorophenyl)ethyl N-[5-[4-(4-cyclopropylphenyl)cyclohexyl]-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(C2CCC(c3ccc(C4CC4)cc3)CC2)c1NC(=O)OC(C)c1ccccc1Cl.O=C=O
InChIInChI=1S/C28H31ClN2O3.CO2/c1-17-26(30-28(32)33-18(2)24-5-3-4-6-25(24)29)27(34-31-17)23-15-13-22(14-16-23)21-11-9-20(10-12-21)19-7-8-19;2-1-3/h3-6,9-12,18-19,22-23H,7-8,13-16H2,1-2H3,(H,30,32);
InChIKeyQVPBNRAMEHKLSF-UHFFFAOYSA-N
XLogP7.68
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.03
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

carbon dioxide;1-phenylethyl N-[5-[4-(4-cyclopropylcyclohexyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 162115929
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-cyclopropylpropanoic acid
CID 90428254
1-(2-chlorophenyl)ethyl N-[5-(6-chloro-3-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 22279640
1-(2-chlorophenyl)ethyl N-[5-(4-cyanophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 22279580
4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoic acid
CID 90427142
1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-1-methylpyridin-1-ium-3-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 123391483
1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pyrrolidine-2-carboxylic acid
CID 71265501
3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
CID 46240006
2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid
CID 70875811
1-(2-chlorophenyl)ethyl N-[5-[4-[(1-ethylpiperidin-4-yl)sulfonylmethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 162168889
4-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylic acid
CID 71266655
3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxetane-3-carboxylic acid
CID 71265643

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;1-(2-chlorophenyl)ethyl N-[5-[4-(4-cyclopropylphenyl)cyclohexyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
The IUPAC name of carbon dioxide;1-(2-chlorophenyl)ethyl N-[5-[4-(4-cyclopropylphenyl)cyclohexyl]-3-methyl-1,2-oxazol-4-yl]carbamate (CID 160531450) is carbon dioxide;1-(2-chlorophenyl)ethyl N-[5-[4-(4-cyclopropylphenyl)cyclohexyl]-3-methyl-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for carbon dioxide;1-(2-chlorophenyl)ethyl N-[5-[4-(4-cyclopropylphenyl)cyclohexyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for carbon dioxide;1-(2-chlorophenyl)ethyl N-[5-[4-(4-cyclopropylphenyl)cyclohexyl]-3-methyl-1,2-oxazol-4-yl]carbamate is Cc1noc(C2CCC(c3ccc(C4CC4)cc3)CC2)c1NC(=O)OC(C)c1ccccc1Cl.O=C=O.
What is the InChIKey of carbon dioxide;1-(2-chlorophenyl)ethyl N-[5-[4-(4-cyclopropylphenyl)cyclohexyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
The InChIKey is QVPBNRAMEHKLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O3.CO2/c1-17-26(30-28(32)33-18(2)24-5-3-4-6-25(24)29)27(34-31-17)23-15-13-22(14-16-23)21-11-9-20(10-12-21)19-7-8-19;2-1-3/h3-6,9-12,18-19,22-23H,7-8,13-16H2,1-2H3,(H,30,32);.
What are the key properties of carbon dioxide;1-(2-chlorophenyl)ethyl N-[5-[4-(4-cyclopropylphenyl)cyclohexyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
carbon dioxide;1-(2-chlorophenyl)ethyl N-[5-[4-(4-cyclopropylphenyl)cyclohexyl]-3-methyl-1,2-oxazol-4-yl]carbamate has a molecular weight of 523.03 g/mol, XLogP of 7.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;1-(2-chlorophenyl)ethyl N-[5-[4-(4-cyclopropylphenyl)cyclohexyl]-3-methyl-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 160531450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).