(E)-12,13-bis(4-hydroxyphenyl)-N-methylpentadec-12-enamide

C28H39NO3 — CID 23364312

IUPAC(E)-12,13-bis(4-hydroxyphenyl)-N-methylpentadec-12-enamide
SMILESCC/C(=C(/CCCCCCCCCCC(=O)NC)c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C28H39NO3/c1-3-26(22-14-18-24(30)19-15-22)27(23-16-20-25(31)21-17-23)12-10-8-6-4-5-7-9-11-13-28(32)29-2/h14-21,30-31H,3-13H2,1-2H3,(H,29,32)/b27-26+
InChIKeyCSOVSEGRNPQJBA-CYYJNZCTSA-N
MW437.62 g/mol
LogP7.07
Rot. Bonds14

About (E)-12,13-bis(4-hydroxyphenyl)-N-methylpentadec-12-enamide

(E)-12,13-bis(4-hydroxyphenyl)-N-methylpentadec-12-enamide (PubChem CID 23364312) has the molecular formula C28H39NO3 and a molecular weight of 437.62 g/mol. Its IUPAC name is (E)-12,13-bis(4-hydroxyphenyl)-N-methylpentadec-12-enamide.

Molecular Properties

Compound Name(E)-12,13-bis(4-hydroxyphenyl)-N-methylpentadec-12-enamide
PubChem CID23364312
Molecular FormulaC28H39NO3
Molecular Weight437.62 g/mol
Exact Mass437.29
IUPAC Name(E)-12,13-bis(4-hydroxyphenyl)-N-methylpentadec-12-enamide
SMILESCC/C(=C(/CCCCCCCCCCC(=O)NC)c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C28H39NO3/c1-3-26(22-14-18-24(30)19-15-22)27(23-16-20-25(31)21-17-23)12-10-8-6-4-5-7-9-11-13-28(32)29-2/h14-21,30-31H,3-13H2,1-2H3,(H,29,32)/b27-26+
InChIKeyCSOVSEGRNPQJBA-CYYJNZCTSA-N
XLogP7.07
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.62
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
CID 134349907
N-[(E)-1-(4-hydroxyphenyl)propylideneamino]dodecanamide
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N-methylnonadecanamide
CID 2724821
N-methylheptacosanamide
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CID 19594231

Frequently Asked Questions

What is the IUPAC name of (E)-12,13-bis(4-hydroxyphenyl)-N-methylpentadec-12-enamide?
The IUPAC name of (E)-12,13-bis(4-hydroxyphenyl)-N-methylpentadec-12-enamide (CID 23364312) is (E)-12,13-bis(4-hydroxyphenyl)-N-methylpentadec-12-enamide.
What is the SMILES notation for (E)-12,13-bis(4-hydroxyphenyl)-N-methylpentadec-12-enamide?
The canonical SMILES for (E)-12,13-bis(4-hydroxyphenyl)-N-methylpentadec-12-enamide is CC/C(=C(/CCCCCCCCCCC(=O)NC)c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of (E)-12,13-bis(4-hydroxyphenyl)-N-methylpentadec-12-enamide?
The InChIKey is CSOVSEGRNPQJBA-CYYJNZCTSA-N. The full InChI is InChI=1S/C28H39NO3/c1-3-26(22-14-18-24(30)19-15-22)27(23-16-20-25(31)21-17-23)12-10-8-6-4-5-7-9-11-13-28(32)29-2/h14-21,30-31H,3-13H2,1-2H3,(H,29,32)/b27-26+.
What are the key properties of (E)-12,13-bis(4-hydroxyphenyl)-N-methylpentadec-12-enamide?
(E)-12,13-bis(4-hydroxyphenyl)-N-methylpentadec-12-enamide has a molecular weight of 437.62 g/mol, XLogP of 7.07, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-12,13-bis(4-hydroxyphenyl)-N-methylpentadec-12-enamide is sourced from PubChem (CID 23364312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).