(E)-3-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-2-[[(2E)-3,4-diphenylpenta-2,4-dien-2-yl]amino]but-2-en-1-ol

C32H33NO — CID 134315618

IUPAC(E)-3-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-2-[[(2E)-3,4-diphenylpenta-2,4-dien-2-yl]amino]but-2-en-1-ol
SMILESC=C/C=C\c1cc(/C(C)=C(\CO)N/C(C)=C(/C(=C)c2ccccc2)c2ccccc2)ccc1C
InChIInChI=1S/C32H33NO/c1-6-7-14-29-21-30(20-19-23(29)2)24(3)31(22-34)33-26(5)32(28-17-12-9-13-18-28)25(4)27-15-10-8-11-16-27/h6-21,33-34H,1,4,22H2,2-3,5H3/b14-7-,31-24+,32-26-
InChIKeyUCUDLDUUEUKELD-VBQLNBHESA-N
MW447.62 g/mol
LogP7.65
Rot. Bonds9

About (E)-3-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-2-[[(2E)-3,4-diphenylpenta-2,4-dien-2-yl]amino]but-2-en-1-ol

(E)-3-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-2-[[(2E)-3,4-diphenylpenta-2,4-dien-2-yl]amino]but-2-en-1-ol (PubChem CID 134315618) has the molecular formula C32H33NO and a molecular weight of 447.62 g/mol. Its IUPAC name is (E)-3-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-2-[[(2E)-3,4-diphenylpenta-2,4-dien-2-yl]amino]but-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-2-[[(2E)-3,4-diphenylpenta-2,4-dien-2-yl]amino]but-2-en-1-ol
PubChem CID134315618
Molecular FormulaC32H33NO
Molecular Weight447.62 g/mol
Exact Mass447.26
IUPAC Name(E)-3-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-2-[[(2E)-3,4-diphenylpenta-2,4-dien-2-yl]amino]but-2-en-1-ol
SMILESC=C/C=C\c1cc(/C(C)=C(\CO)N/C(C)=C(/C(=C)c2ccccc2)c2ccccc2)ccc1C
InChIInChI=1S/C32H33NO/c1-6-7-14-29-21-30(20-19-23(29)2)24(3)31(22-34)33-26(5)32(28-17-12-9-13-18-28)25(4)27-15-10-8-11-16-27/h6-21,33-34H,1,4,22H2,2-3,5H3/b14-7-,31-24+,32-26-
InChIKeyUCUDLDUUEUKELD-VBQLNBHESA-N
XLogP7.65
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-2-[[(2E)-3,4-diphenylpenta-2,4-dien-2-yl]amino]but-2-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-2-[[(2E)-3,4-diphenylpenta-2,4-dien-2-yl]amino]but-2-en-1-ol?
The IUPAC name of (E)-3-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-2-[[(2E)-3,4-diphenylpenta-2,4-dien-2-yl]amino]but-2-en-1-ol (CID 134315618) is (E)-3-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-2-[[(2E)-3,4-diphenylpenta-2,4-dien-2-yl]amino]but-2-en-1-ol.
What is the SMILES notation for (E)-3-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-2-[[(2E)-3,4-diphenylpenta-2,4-dien-2-yl]amino]but-2-en-1-ol?
The canonical SMILES for (E)-3-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-2-[[(2E)-3,4-diphenylpenta-2,4-dien-2-yl]amino]but-2-en-1-ol is C=C/C=C\c1cc(/C(C)=C(\CO)N/C(C)=C(/C(=C)c2ccccc2)c2ccccc2)ccc1C.
What is the InChIKey of (E)-3-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-2-[[(2E)-3,4-diphenylpenta-2,4-dien-2-yl]amino]but-2-en-1-ol?
The InChIKey is UCUDLDUUEUKELD-VBQLNBHESA-N. The full InChI is InChI=1S/C32H33NO/c1-6-7-14-29-21-30(20-19-23(29)2)24(3)31(22-34)33-26(5)32(28-17-12-9-13-18-28)25(4)27-15-10-8-11-16-27/h6-21,33-34H,1,4,22H2,2-3,5H3/b14-7-,31-24+,32-26-.
What are the key properties of (E)-3-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-2-[[(2E)-3,4-diphenylpenta-2,4-dien-2-yl]amino]but-2-en-1-ol?
(E)-3-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-2-[[(2E)-3,4-diphenylpenta-2,4-dien-2-yl]amino]but-2-en-1-ol has a molecular weight of 447.62 g/mol, XLogP of 7.65, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-2-[[(2E)-3,4-diphenylpenta-2,4-dien-2-yl]amino]but-2-en-1-ol is sourced from PubChem (CID 134315618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).