[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate

C32H37Cl2NO6 — CID 59330740

IUPAC[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
SMILESC=C(c1ccc(OC)c(OC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C32H37Cl2NO6/c1-22(25-20-29(38-3)32(40-5)30(21-25)39-4)24-11-14-27(37-2)28(19-24)41-31(36)8-6-7-23-9-12-26(13-10-23)35(17-15-33)18-16-34/h9-14,19-21H,1,6-8,15-18H2,2-5H3
InChIKeyZBIABELZWFXWEC-UHFFFAOYSA-N
MW602.56 g/mol
LogP6.99
Rot. Bonds16

About [2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate

[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate (PubChem CID 59330740) has the molecular formula C32H37Cl2NO6 and a molecular weight of 602.56 g/mol. Its IUPAC name is [2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate.

Molecular Properties

Compound Name[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
PubChem CID59330740
Molecular FormulaC32H37Cl2NO6
Molecular Weight602.56 g/mol
Exact Mass601.20
IUPAC Name[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
SMILESC=C(c1ccc(OC)c(OC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C32H37Cl2NO6/c1-22(25-20-29(38-3)32(40-5)30(21-25)39-4)24-11-14-27(37-2)28(19-24)41-31(36)8-6-7-23-9-12-26(13-10-23)35(17-15-33)18-16-34/h9-14,19-21H,1,6-8,15-18H2,2-5H3
InChIKeyZBIABELZWFXWEC-UHFFFAOYSA-N
XLogP6.99
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.56
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate with MolForge

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Related Compounds

5-[4-[bis(2-chloroethyl)amino]phenyl]pentan-2-one;ethane
CID 144702988
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;hydrobromide
CID 68943656
N-(5-chloropentyl)-3,4-dimethoxy-N-methylbenzamide
CID 107205814
(2-oxochromen-7-yl) 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
CID 102089826
(4-acetyl-2-methoxyphenyl) 3-[4-(dimethylamino)phenyl]propanoate
CID 24555284
3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one
CID 67816267
diethyl [2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate
CID 59330764
CID 25069662
CID 25069662
4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid
CID 66774944
3,4,5-trimethoxy-N-[2-(4-methoxyphenyl)ethyl]-N-methylbenzamide
CID 110287953
propan-2-yl 4-[4-(dipropylamino)phenyl]butanoate
CID 90448513
(5-butyl-2-methoxyphenyl) 3-phenylpropanoate
CID 69351156

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
The IUPAC name of [2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate (CID 59330740) is [2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate.
What is the SMILES notation for [2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
The canonical SMILES for [2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate is C=C(c1ccc(OC)c(OC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)c1)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
The InChIKey is ZBIABELZWFXWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2NO6/c1-22(25-20-29(38-3)32(40-5)30(21-25)39-4)24-11-14-27(37-2)28(19-24)41-31(36)8-6-7-23-9-12-26(13-10-23)35(17-15-33)18-16-34/h9-14,19-21H,1,6-8,15-18H2,2-5H3.
What are the key properties of [2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate has a molecular weight of 602.56 g/mol, XLogP of 6.99, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate is sourced from PubChem (CID 59330740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).