methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-(3,4-dimethoxyanilino)prop-1-enyl]benzoate

C30H28ClNO5 — CID 143194983

IUPACmethyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-(3,4-dimethoxyanilino)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\CNc2ccc(OC)c(OC)c2)COc2ccc(Cl)c3ccccc23)cc1
InChIInChI=1S/C30H28ClNO5/c1-34-28-14-12-23(17-29(28)35-2)32-18-21(16-20-8-10-22(11-9-20)30(33)36-3)19-37-27-15-13-26(31)24-6-4-5-7-25(24)27/h4-17,32H,18-19H2,1-3H3/b21-16+
InChIKeyHYPGJAAEVDWWBE-LTGZKZEYSA-N
MW518.01 g/mol
LogP6.87
Rot. Bonds10

About methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-(3,4-dimethoxyanilino)prop-1-enyl]benzoate

methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-(3,4-dimethoxyanilino)prop-1-enyl]benzoate (PubChem CID 143194983) has the molecular formula C30H28ClNO5 and a molecular weight of 518.01 g/mol. Its IUPAC name is methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-(3,4-dimethoxyanilino)prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-(3,4-dimethoxyanilino)prop-1-enyl]benzoate
PubChem CID143194983
Molecular FormulaC30H28ClNO5
Molecular Weight518.01 g/mol
Exact Mass517.17
IUPAC Namemethyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-(3,4-dimethoxyanilino)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\CNc2ccc(OC)c(OC)c2)COc2ccc(Cl)c3ccccc23)cc1
InChIInChI=1S/C30H28ClNO5/c1-34-28-14-12-23(17-29(28)35-2)32-18-21(16-20-8-10-22(11-9-20)30(33)36-3)19-37-27-15-13-26(31)24-6-4-5-7-25(24)27/h4-17,32H,18-19H2,1-3H3/b21-16+
InChIKeyHYPGJAAEVDWWBE-LTGZKZEYSA-N
XLogP6.87
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.01
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-(3,4-dimethoxyanilino)prop-1-enyl]-N-hydroxybenzamide
CID 11642114
methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 87898699
methyl 4-[(E)-2-(bromomethyl)-3-naphthalen-1-yloxyprop-1-enyl]benzoate
CID 59245026
methyl 4-[(4-chloro-3-methoxyanilino)methyl]benzoate
CID 107272146
methyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-(thiophen-2-ylmethylamino)prop-1-enyl]benzoate
CID 140547243
methyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-piperidin-1-ylprop-1-enyl]benzoate
CID 142687999
4-[[2-(4-chloronaphthalen-1-yl)oxyacetyl]amino]-N-methylbenzamide
CID 9230997
methyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]benzoate
CID 140547245
N-hydroxy-4-[(E)-2-(naphthalen-1-yloxymethyl)-3-(quinolin-3-ylamino)prop-1-enyl]benzamide
CID 11540152
2-(3,4-dichloroanilino)-N-(3,4-dimethoxyphenyl)acetamide
CID 9098792
methyl 4-[2-[(N-ethyl-2-hydroxyanilino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate
CID 91299887
methyl 4-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate
CID 91404250

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-(3,4-dimethoxyanilino)prop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-(3,4-dimethoxyanilino)prop-1-enyl]benzoate (CID 143194983) is methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-(3,4-dimethoxyanilino)prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-(3,4-dimethoxyanilino)prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-(3,4-dimethoxyanilino)prop-1-enyl]benzoate is COC(=O)c1ccc(/C=C(\CNc2ccc(OC)c(OC)c2)COc2ccc(Cl)c3ccccc23)cc1.
What is the InChIKey of methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-(3,4-dimethoxyanilino)prop-1-enyl]benzoate?
The InChIKey is HYPGJAAEVDWWBE-LTGZKZEYSA-N. The full InChI is InChI=1S/C30H28ClNO5/c1-34-28-14-12-23(17-29(28)35-2)32-18-21(16-20-8-10-22(11-9-20)30(33)36-3)19-37-27-15-13-26(31)24-6-4-5-7-25(24)27/h4-17,32H,18-19H2,1-3H3/b21-16+.
What are the key properties of methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-(3,4-dimethoxyanilino)prop-1-enyl]benzoate?
methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-(3,4-dimethoxyanilino)prop-1-enyl]benzoate has a molecular weight of 518.01 g/mol, XLogP of 6.87, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-(3,4-dimethoxyanilino)prop-1-enyl]benzoate is sourced from PubChem (CID 143194983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).