(2-chlorocyclohexa-2,4-dien-1-yl)methyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate

C18H16BrClN2O3 — CID 144532877

IUPAC(2-chlorocyclohexa-2,4-dien-1-yl)methyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc(Br)cc2)c1NC(=O)OCC1CC=CC=C1Cl
InChIInChI=1S/C18H16BrClN2O3/c1-11-16(17(25-22-11)12-6-8-14(19)9-7-12)21-18(23)24-10-13-4-2-3-5-15(13)20/h2-3,5-9,13H,4,10H2,1H3,(H,21,23)
InChIKeyPFUUWUPOVINMTH-UHFFFAOYSA-N
MW423.69 g/mol
LogP5.66
Rot. Bonds4

About (2-chlorocyclohexa-2,4-dien-1-yl)methyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate

(2-chlorocyclohexa-2,4-dien-1-yl)methyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate (PubChem CID 144532877) has the molecular formula C18H16BrClN2O3 and a molecular weight of 423.69 g/mol. Its IUPAC name is (2-chlorocyclohexa-2,4-dien-1-yl)methyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name(2-chlorocyclohexa-2,4-dien-1-yl)methyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
PubChem CID144532877
Molecular FormulaC18H16BrClN2O3
Molecular Weight423.69 g/mol
Exact Mass422.00
IUPAC Name(2-chlorocyclohexa-2,4-dien-1-yl)methyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc(Br)cc2)c1NC(=O)OCC1CC=CC=C1Cl
InChIInChI=1S/C18H16BrClN2O3/c1-11-16(17(25-22-11)12-6-8-14(19)9-7-12)21-18(23)24-10-13-4-2-3-5-15(13)20/h2-3,5-9,13H,4,10H2,1H3,(H,21,23)
InChIKeyPFUUWUPOVINMTH-UHFFFAOYSA-N
XLogP5.66
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.69
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopropylmethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 66660573
2-(2-methylphenyl)ethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 123769506
[(1R)-1-cyclobutylethyl] N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 66660618
[(1R)-1-(4-methoxyphenyl)ethyl] N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 66660602
2-[4-[4-[4-[2-(3-bromophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 67369291
1-pyrazin-2-ylethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 67523584
ethyl 2-[4-[4-[4-(2-cyclopropylethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 67523542
1-[4-[4-[4-(ethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pyrrolidine-3-carboxylic acid
CID 144533642
N'-(3-methyl-5-phenyl-1,2-oxazol-4-yl)oxamide
CID 119043716
methyl 2-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 67368565
2-[2-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid
CID 68754099
[5-(6-bromonaphthalen-2-yl)-3-methyl-1,2-oxazol-4-yl]carbamic acid
CID 123178484

Frequently Asked Questions

What is the IUPAC name of (2-chlorocyclohexa-2,4-dien-1-yl)methyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate?
The IUPAC name of (2-chlorocyclohexa-2,4-dien-1-yl)methyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate (CID 144532877) is (2-chlorocyclohexa-2,4-dien-1-yl)methyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for (2-chlorocyclohexa-2,4-dien-1-yl)methyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for (2-chlorocyclohexa-2,4-dien-1-yl)methyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate is Cc1noc(-c2ccc(Br)cc2)c1NC(=O)OCC1CC=CC=C1Cl.
What is the InChIKey of (2-chlorocyclohexa-2,4-dien-1-yl)methyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate?
The InChIKey is PFUUWUPOVINMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN2O3/c1-11-16(17(25-22-11)12-6-8-14(19)9-7-12)21-18(23)24-10-13-4-2-3-5-15(13)20/h2-3,5-9,13H,4,10H2,1H3,(H,21,23).
What are the key properties of (2-chlorocyclohexa-2,4-dien-1-yl)methyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate?
(2-chlorocyclohexa-2,4-dien-1-yl)methyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate has a molecular weight of 423.69 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorocyclohexa-2,4-dien-1-yl)methyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 144532877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).