methyl 4-[[(E)-3-[4-(5-pentyl-2-pyridinyl)phenyl]prop-2-enoyl]amino]benzoate

C27H28N2O3 — CID 46495003

IUPACmethyl 4-[[(E)-3-[4-(5-pentyl-2-pyridinyl)phenyl]prop-2-enoyl]amino]benzoate
SMILESCCCCCc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(C(=O)OC)cc3)cc2)nc1
InChIInChI=1S/C27H28N2O3/c1-3-4-5-6-21-9-17-25(28-19-21)22-11-7-20(8-12-22)10-18-26(30)29-24-15-13-23(14-16-24)27(31)32-2/h7-19H,3-6H2,1-2H3,(H,29,30)/b18-10+
InChIKeyYGHNSYPJQDFYHA-VCHYOVAHSA-N
MW428.53 g/mol
LogP5.92
Rot. Bonds9

About methyl 4-[[(E)-3-[4-(5-pentyl-2-pyridinyl)phenyl]prop-2-enoyl]amino]benzoate

methyl 4-[[(E)-3-[4-(5-pentyl-2-pyridinyl)phenyl]prop-2-enoyl]amino]benzoate (PubChem CID 46495003) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is methyl 4-[[(E)-3-[4-(5-pentyl-2-pyridinyl)phenyl]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-3-[4-(5-pentyl-2-pyridinyl)phenyl]prop-2-enoyl]amino]benzoate
PubChem CID46495003
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Namemethyl 4-[[(E)-3-[4-(5-pentyl-2-pyridinyl)phenyl]prop-2-enoyl]amino]benzoate
SMILESCCCCCc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(C(=O)OC)cc3)cc2)nc1
InChIInChI=1S/C27H28N2O3/c1-3-4-5-6-21-9-17-25(28-19-21)22-11-7-20(8-12-22)10-18-26(30)29-24-15-13-23(14-16-24)27(31)32-2/h7-19H,3-6H2,1-2H3,(H,29,30)/b18-10+
InChIKeyYGHNSYPJQDFYHA-VCHYOVAHSA-N
XLogP5.92
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[[(E)-3-[4-(5-pentyl-2-pyridinyl)phenyl]prop-2-enoyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

N-(4-pentoxyphenyl)-4-(5-pentyl-2-pyridinyl)benzamide
CID 3324314
methyl 4-[3-(4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 3535563
(4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
CID 3539341
2-methylbutyl 4-(5-octyl-2-pyridinyl)benzoate
CID 14070042
propan-2-yl 4-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate
CID 4623630
methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate
CID 8884646
methyl 4-[(E)-3-oxo-3-[4-(1H-1,2,4-triazol-5-yl)anilino]prop-1-enyl]benzoate
CID 75534687
(4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate
CID 3941516
N-(4-butylphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 4090425
3-oxohexan-2-yl 4-(5-hexyl-2-pyridinyl)benzoate
CID 54506988
N-[3,5-bis[[6-(4-pentylphenyl)pyridine-3-carbonyl]amino]phenyl]-6-(4-pentylphenyl)pyridine-3-carboxamide
CID 140904471
5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine
CID 139839622

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-3-[4-(5-pentyl-2-pyridinyl)phenyl]prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(E)-3-[4-(5-pentyl-2-pyridinyl)phenyl]prop-2-enoyl]amino]benzoate (CID 46495003) is methyl 4-[[(E)-3-[4-(5-pentyl-2-pyridinyl)phenyl]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(E)-3-[4-(5-pentyl-2-pyridinyl)phenyl]prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(E)-3-[4-(5-pentyl-2-pyridinyl)phenyl]prop-2-enoyl]amino]benzoate is CCCCCc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(C(=O)OC)cc3)cc2)nc1.
What is the InChIKey of methyl 4-[[(E)-3-[4-(5-pentyl-2-pyridinyl)phenyl]prop-2-enoyl]amino]benzoate?
The InChIKey is YGHNSYPJQDFYHA-VCHYOVAHSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-3-4-5-6-21-9-17-25(28-19-21)22-11-7-20(8-12-22)10-18-26(30)29-24-15-13-23(14-16-24)27(31)32-2/h7-19H,3-6H2,1-2H3,(H,29,30)/b18-10+.
What are the key properties of methyl 4-[[(E)-3-[4-(5-pentyl-2-pyridinyl)phenyl]prop-2-enoyl]amino]benzoate?
methyl 4-[[(E)-3-[4-(5-pentyl-2-pyridinyl)phenyl]prop-2-enoyl]amino]benzoate has a molecular weight of 428.53 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-3-[4-(5-pentyl-2-pyridinyl)phenyl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 46495003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).