pentyl 4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]benzoate

C27H35NO5 — CID 19236800

IUPACpentyl 4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCCCCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(OCCCC)c(OCC)c2)cc1
InChIInChI=1S/C27H35NO5/c1-4-7-9-19-33-27(30)22-12-14-23(15-13-22)28-26(29)17-11-21-10-16-24(32-18-8-5-2)25(20-21)31-6-3/h10-17,20H,4-9,18-19H2,1-3H3,(H,28,29)/b17-11+
InChIKeyOIOQWAWDKSSNQG-GZTJUZNOSA-N
MW453.58 g/mol
LogP6.26
Rot. Bonds14

About pentyl 4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]benzoate

pentyl 4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 19236800) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is pentyl 4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namepentyl 4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID19236800
Molecular FormulaC27H35NO5
Molecular Weight453.58 g/mol
Exact Mass453.25
IUPAC Namepentyl 4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCCCCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(OCCCC)c(OCC)c2)cc1
InChIInChI=1S/C27H35NO5/c1-4-7-9-19-33-27(30)22-12-14-23(15-13-22)28-26(29)17-11-21-10-16-24(32-18-8-5-2)25(20-21)31-6-3/h10-17,20H,4-9,18-19H2,1-3H3,(H,28,29)/b17-11+
InChIKeyOIOQWAWDKSSNQG-GZTJUZNOSA-N
XLogP6.26
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 56.26
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
butyl 4-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2165276
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 102534909
2-ethoxyethyl 4-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19171941
hexyl 4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19173123
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 2071589
propyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 3440541
hexyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate
CID 3492444
(E)-N-(3-acetylphenyl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enamide
CID 2071597
butyl 4-[(3,4-diethoxybenzoyl)amino]benzoate
CID 100534622
pentyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoate
CID 19191864
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-fluorophenyl)prop-2-enamide
CID 2071503

Frequently Asked Questions

What is the IUPAC name of pentyl 4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of pentyl 4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]benzoate (CID 19236800) is pentyl 4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for pentyl 4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for pentyl 4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]benzoate is CCCCCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(OCCCC)c(OCC)c2)cc1.
What is the InChIKey of pentyl 4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is OIOQWAWDKSSNQG-GZTJUZNOSA-N. The full InChI is InChI=1S/C27H35NO5/c1-4-7-9-19-33-27(30)22-12-14-23(15-13-22)28-26(29)17-11-21-10-16-24(32-18-8-5-2)25(20-21)31-6-3/h10-17,20H,4-9,18-19H2,1-3H3,(H,28,29)/b17-11+.
What are the key properties of pentyl 4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]benzoate?
pentyl 4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 453.58 g/mol, XLogP of 6.26, 14 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-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 19236800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).