[4-[1,2-bis(4-methoxyphenyl)but-1-enyl]phenyl] N,N-bis(2-chloroethyl)carbamate

C29H31Cl2NO4 — CID 70442648

IUPAC[4-[1,2-bis(4-methoxyphenyl)but-1-enyl]phenyl] N,N-bis(2-chloroethyl)carbamate
SMILESCCC(=C(c1ccc(OC)cc1)c1ccc(OC(=O)N(CCCl)CCCl)cc1)c1ccc(OC)cc1
InChIInChI=1S/C29H31Cl2NO4/c1-4-27(21-5-11-24(34-2)12-6-21)28(22-7-13-25(35-3)14-8-22)23-9-15-26(16-10-23)36-29(33)32(19-17-30)20-18-31/h5-16H,4,17-20H2,1-3H3
InChIKeyHRARABJJLWPZDR-UHFFFAOYSA-N
MW528.48 g/mol
LogP7.35
Rot. Bonds11

About [4-[1,2-bis(4-methoxyphenyl)but-1-enyl]phenyl] N,N-bis(2-chloroethyl)carbamate

[4-[1,2-bis(4-methoxyphenyl)but-1-enyl]phenyl] N,N-bis(2-chloroethyl)carbamate (PubChem CID 70442648) has the molecular formula C29H31Cl2NO4 and a molecular weight of 528.48 g/mol. Its IUPAC name is [4-[1,2-bis(4-methoxyphenyl)but-1-enyl]phenyl] N,N-bis(2-chloroethyl)carbamate.

Molecular Properties

Compound Name[4-[1,2-bis(4-methoxyphenyl)but-1-enyl]phenyl] N,N-bis(2-chloroethyl)carbamate
PubChem CID70442648
Molecular FormulaC29H31Cl2NO4
Molecular Weight528.48 g/mol
Exact Mass527.16
IUPAC Name[4-[1,2-bis(4-methoxyphenyl)but-1-enyl]phenyl] N,N-bis(2-chloroethyl)carbamate
SMILESCCC(=C(c1ccc(OC)cc1)c1ccc(OC(=O)N(CCCl)CCCl)cc1)c1ccc(OC)cc1
InChIInChI=1S/C29H31Cl2NO4/c1-4-27(21-5-11-24(34-2)12-6-21)28(22-7-13-25(35-3)14-8-22)23-9-15-26(16-10-23)36-29(33)32(19-17-30)20-18-31/h5-16H,4,17-20H2,1-3H3
InChIKeyHRARABJJLWPZDR-UHFFFAOYSA-N
XLogP7.35
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.48
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) N,N-bis(2-chloroethyl)carbamate
CID 67349744
N-(2-chloroethyl)-N-ethyl-4-methoxybenzamide
CID 63395129
1-[(Z)-1,2-diphenylbut-1-enyl]-4-methoxybenzene;ethane
CID 170597875
2-[4-[bis(2-chloroethyl)carbamoyloxy]phenyl]acetic acid
CID 21271939
3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 155806144
1-ethoxy-4-[1-(4-methoxyphenyl)-1-phenylbut-1-en-2-yl]benzene
CID 173277098
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-methoxyphenyl)but-1-enyl]phenol
CID 15819111
(E)-3-[4-[(Z)-1-(4-methoxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enal
CID 89258153
2-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]ethanamine
CID 171715851
methyl (Z)-3-(4-methoxyphenyl)-2-methylpent-2-enoate
CID 11053577
1-methoxy-4-[(Z)-2-(4-methoxyphenyl)pent-2-en-3-yl]benzene
CID 13119213
N,N-diethyl-2-(4-methoxyphenyl)-2-oxoacetamide
CID 12768666

Frequently Asked Questions

What is the IUPAC name of [4-[1,2-bis(4-methoxyphenyl)but-1-enyl]phenyl] N,N-bis(2-chloroethyl)carbamate?
The IUPAC name of [4-[1,2-bis(4-methoxyphenyl)but-1-enyl]phenyl] N,N-bis(2-chloroethyl)carbamate (CID 70442648) is [4-[1,2-bis(4-methoxyphenyl)but-1-enyl]phenyl] N,N-bis(2-chloroethyl)carbamate.
What is the SMILES notation for [4-[1,2-bis(4-methoxyphenyl)but-1-enyl]phenyl] N,N-bis(2-chloroethyl)carbamate?
The canonical SMILES for [4-[1,2-bis(4-methoxyphenyl)but-1-enyl]phenyl] N,N-bis(2-chloroethyl)carbamate is CCC(=C(c1ccc(OC)cc1)c1ccc(OC(=O)N(CCCl)CCCl)cc1)c1ccc(OC)cc1.
What is the InChIKey of [4-[1,2-bis(4-methoxyphenyl)but-1-enyl]phenyl] N,N-bis(2-chloroethyl)carbamate?
The InChIKey is HRARABJJLWPZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2NO4/c1-4-27(21-5-11-24(34-2)12-6-21)28(22-7-13-25(35-3)14-8-22)23-9-15-26(16-10-23)36-29(33)32(19-17-30)20-18-31/h5-16H,4,17-20H2,1-3H3.
What are the key properties of [4-[1,2-bis(4-methoxyphenyl)but-1-enyl]phenyl] N,N-bis(2-chloroethyl)carbamate?
[4-[1,2-bis(4-methoxyphenyl)but-1-enyl]phenyl] N,N-bis(2-chloroethyl)carbamate has a molecular weight of 528.48 g/mol, XLogP of 7.35, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,2-bis(4-methoxyphenyl)but-1-enyl]phenyl] N,N-bis(2-chloroethyl)carbamate is sourced from PubChem (CID 70442648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).