benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate

C18H17Cl2NO2 — CID 170493593

IUPACbenzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cc(Cl)cc(Cl)c1)OCc1ccccc1
InChIInChI=1S/C18H17Cl2NO2/c19-16-10-15(11-17(20)12-16)8-4-5-9-21-18(22)23-13-14-6-2-1-3-7-14/h1-4,6-8,10-12H,5,9,13H2,(H,21,22)
InChIKeySFQKSBFNZXJUNH-UHFFFAOYSA-N
MW350.25 g/mol
LogP5.32
Rot. Bonds6

About benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate

benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate (PubChem CID 170493593) has the molecular formula C18H17Cl2NO2 and a molecular weight of 350.25 g/mol. Its IUPAC name is benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
PubChem CID170493593
Molecular FormulaC18H17Cl2NO2
Molecular Weight350.25 g/mol
Exact Mass349.06
IUPAC Namebenzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cc(Cl)cc(Cl)c1)OCc1ccccc1
InChIInChI=1S/C18H17Cl2NO2/c19-16-10-15(11-17(20)12-16)8-4-5-9-21-18(22)23-13-14-6-2-1-3-7-14/h1-4,6-8,10-12H,5,9,13H2,(H,21,22)
InChIKeySFQKSBFNZXJUNH-UHFFFAOYSA-N
XLogP5.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.25
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(3-amino-5-chlorophenyl)but-3-enyl]carbamate
CID 170493712
benzyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494545
benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493596
benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170493614
benzyl N-[4-(4-chloro-2,6-dimethylphenyl)but-3-enyl]carbamate
CID 170493848
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate
CID 170493456
benzyl N-[4-(4-chloro-2-pyridinyl)but-3-enyl]carbamate
CID 170493488
benzyl N-[4-(4-amino-2,5-dichlorophenyl)but-3-enyl]carbamate
CID 170494092
2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494560
3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170493876
2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494554
benzyl N-[4-(2-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493581

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate (CID 170493593) is benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate is O=C(NCCC=Cc1cc(Cl)cc(Cl)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate?
The InChIKey is SFQKSBFNZXJUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO2/c19-16-10-15(11-17(20)12-16)8-4-5-9-21-18(22)23-13-14-6-2-1-3-7-14/h1-4,6-8,10-12H,5,9,13H2,(H,21,22).
What are the key properties of benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate?
benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate has a molecular weight of 350.25 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170493593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).