(E)-12,13-bis(2-hydroxyphenyl)-N-pentylpentadec-12-enamide

C32H47NO3 — CID 70507370

IUPAC(E)-12,13-bis(2-hydroxyphenyl)-N-pentylpentadec-12-enamide
SMILESCCCCCNC(=O)CCCCCCCCCC/C(=C(/CC)c1ccccc1O)c1ccccc1O
InChIInChI=1S/C32H47NO3/c1-3-5-18-25-33-32(36)24-13-11-9-7-6-8-10-12-19-27(29-21-15-17-23-31(29)35)26(4-2)28-20-14-16-22-30(28)34/h14-17,20-23,34-35H,3-13,18-19,24-25H2,1-2H3,(H,33,36)/b27-26+
InChIKeyLHJSTUJKWDPGSQ-CYYJNZCTSA-N
MW493.73 g/mol
LogP8.63
Rot. Bonds18

About (E)-12,13-bis(2-hydroxyphenyl)-N-pentylpentadec-12-enamide

(E)-12,13-bis(2-hydroxyphenyl)-N-pentylpentadec-12-enamide (PubChem CID 70507370) has the molecular formula C32H47NO3 and a molecular weight of 493.73 g/mol. Its IUPAC name is (E)-12,13-bis(2-hydroxyphenyl)-N-pentylpentadec-12-enamide.

Molecular Properties

Compound Name(E)-12,13-bis(2-hydroxyphenyl)-N-pentylpentadec-12-enamide
PubChem CID70507370
Molecular FormulaC32H47NO3
Molecular Weight493.73 g/mol
Exact Mass493.36
IUPAC Name(E)-12,13-bis(2-hydroxyphenyl)-N-pentylpentadec-12-enamide
SMILESCCCCCNC(=O)CCCCCCCCCC/C(=C(/CC)c1ccccc1O)c1ccccc1O
InChIInChI=1S/C32H47NO3/c1-3-5-18-25-33-32(36)24-13-11-9-7-6-8-10-12-19-27(29-21-15-17-23-31(29)35)26(4-2)28-20-14-16-22-30(28)34/h14-17,20-23,34-35H,3-13,18-19,24-25H2,1-2H3,(H,33,36)/b27-26+
InChIKeyLHJSTUJKWDPGSQ-CYYJNZCTSA-N
XLogP8.63
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.73
LogP ≤ 58.63
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

N-(4-phenylbutyl)hexanamide
CID 4985988
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
N-[8-(heptanoylamino)octyl]heptanamide
CID 3252783
N-octadecyloctanamide
CID 5161729
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-tetradecyloctanamide
CID 151737522
N-[6-(tricosanoylamino)hexyl]tricosanamide
CID 102117558
N-nonyltridecanamide
CID 154228217
N-pentylicosanamide
CID 139961886

Frequently Asked Questions

What is the IUPAC name of (E)-12,13-bis(2-hydroxyphenyl)-N-pentylpentadec-12-enamide?
The IUPAC name of (E)-12,13-bis(2-hydroxyphenyl)-N-pentylpentadec-12-enamide (CID 70507370) is (E)-12,13-bis(2-hydroxyphenyl)-N-pentylpentadec-12-enamide.
What is the SMILES notation for (E)-12,13-bis(2-hydroxyphenyl)-N-pentylpentadec-12-enamide?
The canonical SMILES for (E)-12,13-bis(2-hydroxyphenyl)-N-pentylpentadec-12-enamide is CCCCCNC(=O)CCCCCCCCCC/C(=C(/CC)c1ccccc1O)c1ccccc1O.
What is the InChIKey of (E)-12,13-bis(2-hydroxyphenyl)-N-pentylpentadec-12-enamide?
The InChIKey is LHJSTUJKWDPGSQ-CYYJNZCTSA-N. The full InChI is InChI=1S/C32H47NO3/c1-3-5-18-25-33-32(36)24-13-11-9-7-6-8-10-12-19-27(29-21-15-17-23-31(29)35)26(4-2)28-20-14-16-22-30(28)34/h14-17,20-23,34-35H,3-13,18-19,24-25H2,1-2H3,(H,33,36)/b27-26+.
What are the key properties of (E)-12,13-bis(2-hydroxyphenyl)-N-pentylpentadec-12-enamide?
(E)-12,13-bis(2-hydroxyphenyl)-N-pentylpentadec-12-enamide has a molecular weight of 493.73 g/mol, XLogP of 8.63, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-12,13-bis(2-hydroxyphenyl)-N-pentylpentadec-12-enamide is sourced from PubChem (CID 70507370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).