methyl 2-[1-[(4-phenoxyphenyl)methyl-[(2Z,5Z,7Z)-4-propan-2-ylidenenona-2,5,7-trien-3-yl]amino]ethenyl]pyridine-4-carboxylate

C34H36N2O3 — CID 130361669

IUPACmethyl 2-[1-[(4-phenoxyphenyl)methyl-[(2Z,5Z,7Z)-4-propan-2-ylidenenona-2,5,7-trien-3-yl]amino]ethenyl]pyridine-4-carboxylate
SMILESC=C(c1cc(C(=O)OC)ccn1)N(Cc1ccc(Oc2ccccc2)cc1)/C(=C\C)C(/C=C\C=C/C)=C(C)C
InChIInChI=1S/C34H36N2O3/c1-7-9-11-16-31(25(3)4)33(8-2)36(26(5)32-23-28(21-22-35-32)34(37)38-6)24-27-17-19-30(20-18-27)39-29-14-12-10-13-15-29/h7-23H,5,24H2,1-4,6H3/b9-7-,16-11-,33-8-
InChIKeySFOJLQLYNMCHRO-IESHXYBASA-N
MW520.67 g/mol
LogP8.51
Rot. Bonds11

About methyl 2-[1-[(4-phenoxyphenyl)methyl-[(2Z,5Z,7Z)-4-propan-2-ylidenenona-2,5,7-trien-3-yl]amino]ethenyl]pyridine-4-carboxylate

methyl 2-[1-[(4-phenoxyphenyl)methyl-[(2Z,5Z,7Z)-4-propan-2-ylidenenona-2,5,7-trien-3-yl]amino]ethenyl]pyridine-4-carboxylate (PubChem CID 130361669) has the molecular formula C34H36N2O3 and a molecular weight of 520.67 g/mol. Its IUPAC name is methyl 2-[1-[(4-phenoxyphenyl)methyl-[(2Z,5Z,7Z)-4-propan-2-ylidenenona-2,5,7-trien-3-yl]amino]ethenyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[(4-phenoxyphenyl)methyl-[(2Z,5Z,7Z)-4-propan-2-ylidenenona-2,5,7-trien-3-yl]amino]ethenyl]pyridine-4-carboxylate
PubChem CID130361669
Molecular FormulaC34H36N2O3
Molecular Weight520.67 g/mol
Exact Mass520.27
IUPAC Namemethyl 2-[1-[(4-phenoxyphenyl)methyl-[(2Z,5Z,7Z)-4-propan-2-ylidenenona-2,5,7-trien-3-yl]amino]ethenyl]pyridine-4-carboxylate
SMILESC=C(c1cc(C(=O)OC)ccn1)N(Cc1ccc(Oc2ccccc2)cc1)/C(=C\C)C(/C=C\C=C/C)=C(C)C
InChIInChI=1S/C34H36N2O3/c1-7-9-11-16-31(25(3)4)33(8-2)36(26(5)32-23-28(21-22-35-32)34(37)38-6)24-27-17-19-30(20-18-27)39-29-14-12-10-13-15-29/h7-23H,5,24H2,1-4,6H3/b9-7-,16-11-,33-8-
InChIKeySFOJLQLYNMCHRO-IESHXYBASA-N
XLogP8.51
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[1-[(4-phenoxyphenyl)methyl-[(2Z,5Z,7Z)-4-propan-2-ylidenenona-2,5,7-trien-3-yl]amino]ethenyl]pyridine-4-carboxylate with MolForge

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Related Compounds

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CID 4017774

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(4-phenoxyphenyl)methyl-[(2Z,5Z,7Z)-4-propan-2-ylidenenona-2,5,7-trien-3-yl]amino]ethenyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[1-[(4-phenoxyphenyl)methyl-[(2Z,5Z,7Z)-4-propan-2-ylidenenona-2,5,7-trien-3-yl]amino]ethenyl]pyridine-4-carboxylate (CID 130361669) is methyl 2-[1-[(4-phenoxyphenyl)methyl-[(2Z,5Z,7Z)-4-propan-2-ylidenenona-2,5,7-trien-3-yl]amino]ethenyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[1-[(4-phenoxyphenyl)methyl-[(2Z,5Z,7Z)-4-propan-2-ylidenenona-2,5,7-trien-3-yl]amino]ethenyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[1-[(4-phenoxyphenyl)methyl-[(2Z,5Z,7Z)-4-propan-2-ylidenenona-2,5,7-trien-3-yl]amino]ethenyl]pyridine-4-carboxylate is C=C(c1cc(C(=O)OC)ccn1)N(Cc1ccc(Oc2ccccc2)cc1)/C(=C\C)C(/C=C\C=C/C)=C(C)C.
What is the InChIKey of methyl 2-[1-[(4-phenoxyphenyl)methyl-[(2Z,5Z,7Z)-4-propan-2-ylidenenona-2,5,7-trien-3-yl]amino]ethenyl]pyridine-4-carboxylate?
The InChIKey is SFOJLQLYNMCHRO-IESHXYBASA-N. The full InChI is InChI=1S/C34H36N2O3/c1-7-9-11-16-31(25(3)4)33(8-2)36(26(5)32-23-28(21-22-35-32)34(37)38-6)24-27-17-19-30(20-18-27)39-29-14-12-10-13-15-29/h7-23H,5,24H2,1-4,6H3/b9-7-,16-11-,33-8-.
What are the key properties of methyl 2-[1-[(4-phenoxyphenyl)methyl-[(2Z,5Z,7Z)-4-propan-2-ylidenenona-2,5,7-trien-3-yl]amino]ethenyl]pyridine-4-carboxylate?
methyl 2-[1-[(4-phenoxyphenyl)methyl-[(2Z,5Z,7Z)-4-propan-2-ylidenenona-2,5,7-trien-3-yl]amino]ethenyl]pyridine-4-carboxylate has a molecular weight of 520.67 g/mol, XLogP of 8.51, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(4-phenoxyphenyl)methyl-[(2Z,5Z,7Z)-4-propan-2-ylidenenona-2,5,7-trien-3-yl]amino]ethenyl]pyridine-4-carboxylate is sourced from PubChem (CID 130361669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).