benzyl N-[4-(4-chloro-2,6-dimethylphenyl)but-3-enyl]carbamate

C20H22ClNO2 — CID 170493848

IUPACbenzyl N-[4-(4-chloro-2,6-dimethylphenyl)but-3-enyl]carbamate
SMILESCc1cc(Cl)cc(C)c1C=CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C20H22ClNO2/c1-15-12-18(21)13-16(2)19(15)10-6-7-11-22-20(23)24-14-17-8-4-3-5-9-17/h3-6,8-10,12-13H,7,11,14H2,1-2H3,(H,22,23)
InChIKeyWDBHHHIDPZZXBM-UHFFFAOYSA-N
MW343.85 g/mol
LogP5.29
Rot. Bonds6

About benzyl N-[4-(4-chloro-2,6-dimethylphenyl)but-3-enyl]carbamate

benzyl N-[4-(4-chloro-2,6-dimethylphenyl)but-3-enyl]carbamate (PubChem CID 170493848) has the molecular formula C20H22ClNO2 and a molecular weight of 343.85 g/mol. Its IUPAC name is benzyl N-[4-(4-chloro-2,6-dimethylphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4-chloro-2,6-dimethylphenyl)but-3-enyl]carbamate
PubChem CID170493848
Molecular FormulaC20H22ClNO2
Molecular Weight343.85 g/mol
Exact Mass343.13
IUPAC Namebenzyl N-[4-(4-chloro-2,6-dimethylphenyl)but-3-enyl]carbamate
SMILESCc1cc(Cl)cc(C)c1C=CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C20H22ClNO2/c1-15-12-18(21)13-16(2)19(15)10-6-7-11-22-20(23)24-14-17-8-4-3-5-9-17/h3-6,8-10,12-13H,7,11,14H2,1-2H3,(H,22,23)
InChIKeyWDBHHHIDPZZXBM-UHFFFAOYSA-N
XLogP5.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.85
LogP ≤ 55.29
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-(4-bromo-2,6-dimethylphenyl)but-3-enyl]carbamate
CID 170495136
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-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493596
benzyl N-[4-(4-chloro-2-pyridinyl)but-3-enyl]carbamate
CID 170493488
benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170493614
2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494560
3,5-dihydroxy-4-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494550
benzyl N-[4-(3,5-dimethyl-2-pyridinyl)but-3-enyl]carbamate
CID 170493753
benzyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494545
benzyl N-[4-(2-amino-3-methylphenyl)but-3-enyl]carbamate
CID 170493750
benzyl N-[4-(2-chloro-5-hydroxyphenyl)but-3-enyl]carbamate
CID 170493609

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-chloro-2,6-dimethylphenyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(4-chloro-2,6-dimethylphenyl)but-3-enyl]carbamate (CID 170493848) is benzyl N-[4-(4-chloro-2,6-dimethylphenyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(4-chloro-2,6-dimethylphenyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(4-chloro-2,6-dimethylphenyl)but-3-enyl]carbamate is Cc1cc(Cl)cc(C)c1C=CCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(4-chloro-2,6-dimethylphenyl)but-3-enyl]carbamate?
The InChIKey is WDBHHHIDPZZXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO2/c1-15-12-18(21)13-16(2)19(15)10-6-7-11-22-20(23)24-14-17-8-4-3-5-9-17/h3-6,8-10,12-13H,7,11,14H2,1-2H3,(H,22,23).
What are the key properties of benzyl N-[4-(4-chloro-2,6-dimethylphenyl)but-3-enyl]carbamate?
benzyl N-[4-(4-chloro-2,6-dimethylphenyl)but-3-enyl]carbamate has a molecular weight of 343.85 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(4-chloro-2,6-dimethylphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170493848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).