pentyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoate

C29H29Cl2NO5 — CID 19191864

IUPACpentyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoate
SMILESCCCCCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(OCc3c(Cl)cccc3Cl)c(OC)c2)cc1
InChIInChI=1S/C29H29Cl2NO5/c1-3-4-5-17-36-29(34)21-11-13-22(14-12-21)32-28(33)16-10-20-9-15-26(27(18-20)35-2)37-19-23-24(30)7-6-8-25(23)31/h6-16,18H,3-5,17,19H2,1-2H3,(H,32,33)/b16-10+
InChIKeyFENNXTQYVSZMOV-MHWRWJLKSA-N
MW542.46 g/mol
LogP7.58
Rot. Bonds12

About pentyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoate

pentyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoate (PubChem CID 19191864) has the molecular formula C29H29Cl2NO5 and a molecular weight of 542.46 g/mol. Its IUPAC name is pentyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namepentyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoate
PubChem CID19191864
Molecular FormulaC29H29Cl2NO5
Molecular Weight542.46 g/mol
Exact Mass541.14
IUPAC Namepentyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoate
SMILESCCCCCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(OCc3c(Cl)cccc3Cl)c(OC)c2)cc1
InChIInChI=1S/C29H29Cl2NO5/c1-3-4-5-17-36-29(34)21-11-13-22(14-12-21)32-28(33)16-10-20-9-15-26(27(18-20)35-2)37-19-23-24(30)7-6-8-25(23)31/h6-16,18H,3-5,17,19H2,1-2H3,(H,32,33)/b16-10+
InChIKeyFENNXTQYVSZMOV-MHWRWJLKSA-N
XLogP7.58
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.46
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butyl 4-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19169814
hexyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate
CID 3492444
butyl 4-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2165276
propyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 3440541
propyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate
CID 3278216
2-ethoxyethyl 4-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19171941
N-(3-chloro-4-methylphenyl)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 4189478
pentyl 4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19236800
3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-phenylmethoxyphenyl)prop-2-enamide
CID 4132325
(E)-3-(4-hexoxy-3-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 102534554
3-(4-hexoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 3433146
3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 4132327

Frequently Asked Questions

What is the IUPAC name of pentyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoate?
The IUPAC name of pentyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoate (CID 19191864) is pentyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for pentyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoate?
The canonical SMILES for pentyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoate is CCCCCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(OCc3c(Cl)cccc3Cl)c(OC)c2)cc1.
What is the InChIKey of pentyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoate?
The InChIKey is FENNXTQYVSZMOV-MHWRWJLKSA-N. The full InChI is InChI=1S/C29H29Cl2NO5/c1-3-4-5-17-36-29(34)21-11-13-22(14-12-21)32-28(33)16-10-20-9-15-26(27(18-20)35-2)37-19-23-24(30)7-6-8-25(23)31/h6-16,18H,3-5,17,19H2,1-2H3,(H,32,33)/b16-10+.
What are the key properties of pentyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoate?
pentyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoate has a molecular weight of 542.46 g/mol, XLogP of 7.58, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 19191864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).