(E)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl]-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enamide

C38H59NO5 — CID 10054459

IUPAC(E)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl]-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enamide
SMILESCCCCCCOc1cc(/C=C/C(=O)NCCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(OCCCCCC)c1O
InChIInChI=1S/C38H59NO5/c1-9-11-13-15-22-43-32-26-29(27-33(36(32)42)44-23-16-14-12-10-2)19-20-34(40)39-21-17-18-28-24-30(37(3,4)5)35(41)31(25-28)38(6,7)8/h19-20,24-27,41-42H,9-18,21-23H2,1-8H3,(H,39,40)/b20-19+
InChIKeyUUFPECRMQMIGKV-FMQUCBEESA-N
MW609.89 g/mol
LogP9.37
Rot. Bonds18

About (E)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl]-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enamide

(E)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl]-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enamide (PubChem CID 10054459) has the molecular formula C38H59NO5 and a molecular weight of 609.89 g/mol. Its IUPAC name is (E)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl]-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl]-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enamide
PubChem CID10054459
Molecular FormulaC38H59NO5
Molecular Weight609.89 g/mol
Exact Mass609.44
IUPAC Name(E)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl]-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enamide
SMILESCCCCCCOc1cc(/C=C/C(=O)NCCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(OCCCCCC)c1O
InChIInChI=1S/C38H59NO5/c1-9-11-13-15-22-43-32-26-29(27-33(36(32)42)44-23-16-14-12-10-2)19-20-34(40)39-21-17-18-28-24-30(37(3,4)5)35(41)31(25-28)38(6,7)8/h19-20,24-27,41-42H,9-18,21-23H2,1-8H3,(H,39,40)/b20-19+
InChIKeyUUFPECRMQMIGKV-FMQUCBEESA-N
XLogP9.37
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.89
LogP ≤ 59.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl]-3-[4-hydroxy-3,5-di(pentan-2-yloxy)phenyl]prop-2-enamide
CID 85155412
N-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]-3-[4-hydroxy-3,5-di(pentan-2-yloxy)phenyl]prop-2-enamide
CID 90922718
(E)-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enoic acid
CID 22024909
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 24843641
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hexylpropanamide
CID 19991674
N-decyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75211078
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
3-(5-tert-butyl-2-hydroxy-3-methylphenyl)-N-octadecylprop-2-enamide
CID 150070458
4-butyl-2,6-ditert-butylphenol
CID 158079570
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octyl formate
CID 174916179
3-(4-methoxy-3-pentoxyphenyl)-N-[2-(4-pentoxyphenyl)ethyl]prop-2-enamide
CID 54554970
3-(3,4-dimethoxyphenyl)-N-hexadecylprop-2-enamide
CID 3419575

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl]-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl]-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enamide (CID 10054459) is (E)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl]-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl]-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl]-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enamide is CCCCCCOc1cc(/C=C/C(=O)NCCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(OCCCCCC)c1O.
What is the InChIKey of (E)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl]-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enamide?
The InChIKey is UUFPECRMQMIGKV-FMQUCBEESA-N. The full InChI is InChI=1S/C38H59NO5/c1-9-11-13-15-22-43-32-26-29(27-33(36(32)42)44-23-16-14-12-10-2)19-20-34(40)39-21-17-18-28-24-30(37(3,4)5)35(41)31(25-28)38(6,7)8/h19-20,24-27,41-42H,9-18,21-23H2,1-8H3,(H,39,40)/b20-19+.
What are the key properties of (E)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl]-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enamide?
(E)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl]-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enamide has a molecular weight of 609.89 g/mol, XLogP of 9.37, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl]-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 10054459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).