benzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate

C19H22ClNO4 — CID 171887966

IUPACbenzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
SMILESCc1ccc(C(O)C(O)CCNC(=O)OCc2ccccc2)cc1Cl
InChIInChI=1S/C19H22ClNO4/c1-13-7-8-15(11-16(13)20)18(23)17(22)9-10-21-19(24)25-12-14-5-3-2-4-6-14/h2-8,11,17-18,22-23H,9-10,12H2,1H3,(H,21,24)
InChIKeyWWTFEVBHSHDYTF-UHFFFAOYSA-N
MW363.84 g/mol
LogP3.36
Rot. Bonds7

About benzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate

benzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171887966) has the molecular formula C19H22ClNO4 and a molecular weight of 363.84 g/mol. Its IUPAC name is benzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171887966
Molecular FormulaC19H22ClNO4
Molecular Weight363.84 g/mol
Exact Mass363.12
IUPAC Namebenzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
SMILESCc1ccc(C(O)C(O)CCNC(=O)OCc2ccccc2)cc1Cl
InChIInChI=1S/C19H22ClNO4/c1-13-7-8-15(11-16(13)20)18(23)17(22)9-10-21-19(24)25-12-14-5-3-2-4-6-14/h2-8,11,17-18,22-23H,9-10,12H2,1H3,(H,21,24)
InChIKeyWWTFEVBHSHDYTF-UHFFFAOYSA-N
XLogP3.36
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.84
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[4-(3-bromo-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171889497
benzyl N-[4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888872
5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid
CID 171888685
benzyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888251
benzyl N-[4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171889172
5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-2-carboxylic acid
CID 171888514
benzyl N-[4-[4-(chloromethyl)-3-fluorophenyl]-3,4-dihydroxybutyl]carbamate
CID 171888275
4-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-(trifluoromethyl)benzoic acid
CID 171889366
2-[5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-methoxyphenyl]acetic acid
CID 171889311
benzyl N-[4-(3-bromophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889475
benzyl N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888269
N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882590

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate (CID 171887966) is benzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate is Cc1ccc(C(O)C(O)CCNC(=O)OCc2ccccc2)cc1Cl.
What is the InChIKey of benzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is WWTFEVBHSHDYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO4/c1-13-7-8-15(11-16(13)20)18(23)17(22)9-10-21-19(24)25-12-14-5-3-2-4-6-14/h2-8,11,17-18,22-23H,9-10,12H2,1H3,(H,21,24).
What are the key properties of benzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 363.84 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171887966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).