cyclohexa-1,3-dien-1-ylmethyl N-[4-[3-(benzylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylphenyl]carbamate

C30H30N2O5 — CID 142113617

IUPACcyclohexa-1,3-dien-1-ylmethyl N-[4-[3-(benzylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylphenyl]carbamate
SMILESCc1cc(NC(=O)OCC2=CC=CCC2)cc(C)c1Oc1ccc(O)c(C(=O)NCc2ccccc2)c1
InChIInChI=1S/C30H30N2O5/c1-20-15-24(32-30(35)36-19-23-11-7-4-8-12-23)16-21(2)28(20)37-25-13-14-27(33)26(17-25)29(34)31-18-22-9-5-3-6-10-22/h3-7,9-11,13-17,33H,8,12,18-19H2,1-2H3,(H,31,34)(H,32,35)
InChIKeySQVIGASCJUTZHX-UHFFFAOYSA-N
MW498.58 g/mol
LogP6.56
Rot. Bonds8

About cyclohexa-1,3-dien-1-ylmethyl N-[4-[3-(benzylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylphenyl]carbamate

cyclohexa-1,3-dien-1-ylmethyl N-[4-[3-(benzylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylphenyl]carbamate (PubChem CID 142113617) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-ylmethyl N-[4-[3-(benzylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylphenyl]carbamate.

Molecular Properties

Compound Namecyclohexa-1,3-dien-1-ylmethyl N-[4-[3-(benzylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylphenyl]carbamate
PubChem CID142113617
Molecular FormulaC30H30N2O5
Molecular Weight498.58 g/mol
Exact Mass498.22
IUPAC Namecyclohexa-1,3-dien-1-ylmethyl N-[4-[3-(benzylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylphenyl]carbamate
SMILESCc1cc(NC(=O)OCC2=CC=CCC2)cc(C)c1Oc1ccc(O)c(C(=O)NCc2ccccc2)c1
InChIInChI=1S/C30H30N2O5/c1-20-15-24(32-30(35)36-19-23-11-7-4-8-12-23)16-21(2)28(20)37-25-13-14-27(33)26(17-25)29(34)31-18-22-9-5-3-6-10-22/h3-7,9-11,13-17,33H,8,12,18-19H2,1-2H3,(H,31,34)(H,32,35)
InChIKeySQVIGASCJUTZHX-UHFFFAOYSA-N
XLogP6.56
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-amino-2,6-dimethylphenoxy)-N-benzyl-2-hydroxybenzamide
CID 59041777
N-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-methylsulfanylformamide
CID 144504914
N-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-(2-hydroxyethyl)formamide
CID 144504953
2-[4-[4-hydroxy-3-(2-methylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 18614253
N-benzyl-5-[2-ethyl-4-[3-(2-hydroxyethylamino)-3-oxopropyl]-6-methylphenoxy]-2-hydroxybenzamide
CID 123373893
2-hydroxy-5-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 11086863
2-hydroxy-5-methoxy-N-[(3-methylphenyl)methyl]benzamide
CID 60728918
5-[2,6-dimethyl-4-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-oxopropyl]phenoxy]-2-hydroxy-N-phenylbenzamide
CID 144504692
2-[4-[3-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 18614239
3-[4-[3-[cyclobutyl(methyl)carbamoyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-methyl-3-oxopropanoic acid
CID 22344981
[1-[3,5-dibromo-4-[3-[(3-carboxyphenyl)methylcarbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium
CID 154222109
ethyl 2-[4-[4-hydroxy-3-(3-phenylpropylcarbamoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 59041671

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-1-ylmethyl N-[4-[3-(benzylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylphenyl]carbamate?
The IUPAC name of cyclohexa-1,3-dien-1-ylmethyl N-[4-[3-(benzylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylphenyl]carbamate (CID 142113617) is cyclohexa-1,3-dien-1-ylmethyl N-[4-[3-(benzylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylphenyl]carbamate.
What is the SMILES notation for cyclohexa-1,3-dien-1-ylmethyl N-[4-[3-(benzylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylphenyl]carbamate?
The canonical SMILES for cyclohexa-1,3-dien-1-ylmethyl N-[4-[3-(benzylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylphenyl]carbamate is Cc1cc(NC(=O)OCC2=CC=CCC2)cc(C)c1Oc1ccc(O)c(C(=O)NCc2ccccc2)c1.
What is the InChIKey of cyclohexa-1,3-dien-1-ylmethyl N-[4-[3-(benzylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylphenyl]carbamate?
The InChIKey is SQVIGASCJUTZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O5/c1-20-15-24(32-30(35)36-19-23-11-7-4-8-12-23)16-21(2)28(20)37-25-13-14-27(33)26(17-25)29(34)31-18-22-9-5-3-6-10-22/h3-7,9-11,13-17,33H,8,12,18-19H2,1-2H3,(H,31,34)(H,32,35).
What are the key properties of cyclohexa-1,3-dien-1-ylmethyl N-[4-[3-(benzylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylphenyl]carbamate?
cyclohexa-1,3-dien-1-ylmethyl N-[4-[3-(benzylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylphenyl]carbamate has a molecular weight of 498.58 g/mol, XLogP of 6.56, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-dien-1-ylmethyl N-[4-[3-(benzylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylphenyl]carbamate is sourced from PubChem (CID 142113617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).