benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate

C18H18ClNO3 — CID 170493614

IUPACbenzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1ccc(O)c(Cl)c1)OCc1ccccc1
InChIInChI=1S/C18H18ClNO3/c19-16-12-14(9-10-17(16)21)6-4-5-11-20-18(22)23-13-15-7-2-1-3-8-15/h1-4,6-10,12,21H,5,11,13H2,(H,20,22)
InChIKeyICMCPXWGZOVXJR-UHFFFAOYSA-N
MW331.80 g/mol
LogP4.38
Rot. Bonds6

About benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate

benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate (PubChem CID 170493614) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
PubChem CID170493614
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Namebenzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1ccc(O)c(Cl)c1)OCc1ccccc1
InChIInChI=1S/C18H18ClNO3/c19-16-12-14(9-10-17(16)21)6-4-5-11-20-18(22)23-13-15-7-2-1-3-8-15/h1-4,6-10,12,21H,5,11,13H2,(H,20,22)
InChIKeyICMCPXWGZOVXJR-UHFFFAOYSA-N
XLogP4.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493596
2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494375
benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
benzyl N-[4-(3-amino-5-chlorophenyl)but-3-enyl]carbamate
CID 170493712
benzyl N-[4-(2-chloro-5-hydroxyphenyl)but-3-enyl]carbamate
CID 170493609
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate
CID 170493456
tert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170490032
benzyl N-[4-(4-amino-2,5-dichlorophenyl)but-3-enyl]carbamate
CID 170494092
3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170493876
benzyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate
CID 170494202
benzyl N-[4-(2-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493581
2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494554

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate (CID 170493614) is benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate is O=C(NCCC=Cc1ccc(O)c(Cl)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate?
The InChIKey is ICMCPXWGZOVXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c19-16-12-14(9-10-17(16)21)6-4-5-11-20-18(22)23-13-15-7-2-1-3-8-15/h1-4,6-10,12,21H,5,11,13H2,(H,20,22).
What are the key properties of benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate?
benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate has a molecular weight of 331.80 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170493614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).