benzyl N-[4-(2-chloro-4-methoxyphenyl)but-3-enyl]carbamate

C19H20ClNO3 — CID 170493893

IUPACbenzyl N-[4-(2-chloro-4-methoxyphenyl)but-3-enyl]carbamate
SMILESCOc1ccc(C=CCCNC(=O)OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C19H20ClNO3/c1-23-17-11-10-16(18(20)13-17)9-5-6-12-21-19(22)24-14-15-7-3-2-4-8-15/h2-5,7-11,13H,6,12,14H2,1H3,(H,21,22)
InChIKeyUZNKJJPZIRMJIM-UHFFFAOYSA-N
MW345.83 g/mol
LogP4.68
Rot. Bonds7

About benzyl N-[4-(2-chloro-4-methoxyphenyl)but-3-enyl]carbamate

benzyl N-[4-(2-chloro-4-methoxyphenyl)but-3-enyl]carbamate (PubChem CID 170493893) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is benzyl N-[4-(2-chloro-4-methoxyphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2-chloro-4-methoxyphenyl)but-3-enyl]carbamate
PubChem CID170493893
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC Namebenzyl N-[4-(2-chloro-4-methoxyphenyl)but-3-enyl]carbamate
SMILESCOc1ccc(C=CCCNC(=O)OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C19H20ClNO3/c1-23-17-11-10-16(18(20)13-17)9-5-6-12-21-19(22)24-14-15-7-3-2-4-8-15/h2-5,7-11,13H,6,12,14H2,1H3,(H,21,22)
InChIKeyUZNKJJPZIRMJIM-UHFFFAOYSA-N
XLogP4.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 54.68
H-Bond Donors ≤ 51
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-(2-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493581
benzyl N-[4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170495162
benzyl N-[4-(4-amino-2,5-dichlorophenyl)but-3-enyl]carbamate
CID 170494092
benzyl N-[4-(2-chloro-4-nitrophenyl)but-3-enyl]carbamate
CID 170494454
benzyl N-[4-(2-chloro-5-hydroxyphenyl)but-3-enyl]carbamate
CID 170493609
benzyl N-[4-(5-amino-2-chlorophenyl)but-3-enyl]carbamate
CID 170493708
2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494560
benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
benzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate
CID 170493606
benzyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate
CID 170493737
benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170493614
benzyl N-[4-(4-chloro-3-pyridinyl)but-3-enyl]carbamate
CID 170493492

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2-chloro-4-methoxyphenyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(2-chloro-4-methoxyphenyl)but-3-enyl]carbamate (CID 170493893) is benzyl N-[4-(2-chloro-4-methoxyphenyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2-chloro-4-methoxyphenyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(2-chloro-4-methoxyphenyl)but-3-enyl]carbamate is COc1ccc(C=CCCNC(=O)OCc2ccccc2)c(Cl)c1.
What is the InChIKey of benzyl N-[4-(2-chloro-4-methoxyphenyl)but-3-enyl]carbamate?
The InChIKey is UZNKJJPZIRMJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3/c1-23-17-11-10-16(18(20)13-17)9-5-6-12-21-19(22)24-14-15-7-3-2-4-8-15/h2-5,7-11,13H,6,12,14H2,1H3,(H,21,22).
What are the key properties of benzyl N-[4-(2-chloro-4-methoxyphenyl)but-3-enyl]carbamate?
benzyl N-[4-(2-chloro-4-methoxyphenyl)but-3-enyl]carbamate has a molecular weight of 345.83 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2-chloro-4-methoxyphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170493893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).