3-(4-methoxy-3-pentoxyphenyl)-N-[2-(4-pentoxyphenyl)ethyl]prop-2-enamide

C28H39NO4 — CID 54554970

IUPAC3-(4-methoxy-3-pentoxyphenyl)-N-[2-(4-pentoxyphenyl)ethyl]prop-2-enamide
SMILESCCCCCOc1ccc(CCNC(=O)C=Cc2ccc(OC)c(OCCCCC)c2)cc1
InChIInChI=1S/C28H39NO4/c1-4-6-8-20-32-25-14-10-23(11-15-25)18-19-29-28(30)17-13-24-12-16-26(31-3)27(22-24)33-21-9-7-5-2/h10-17,22H,4-9,18-21H2,1-3H3,(H,29,30)
InChIKeyZMNHSGMBERUTLL-UHFFFAOYSA-N
MW453.62 g/mol
LogP6.21
Rot. Bonds16

About 3-(4-methoxy-3-pentoxyphenyl)-N-[2-(4-pentoxyphenyl)ethyl]prop-2-enamide

3-(4-methoxy-3-pentoxyphenyl)-N-[2-(4-pentoxyphenyl)ethyl]prop-2-enamide (PubChem CID 54554970) has the molecular formula C28H39NO4 and a molecular weight of 453.62 g/mol. Its IUPAC name is 3-(4-methoxy-3-pentoxyphenyl)-N-[2-(4-pentoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-methoxy-3-pentoxyphenyl)-N-[2-(4-pentoxyphenyl)ethyl]prop-2-enamide
PubChem CID54554970
Molecular FormulaC28H39NO4
Molecular Weight453.62 g/mol
Exact Mass453.29
IUPAC Name3-(4-methoxy-3-pentoxyphenyl)-N-[2-(4-pentoxyphenyl)ethyl]prop-2-enamide
SMILESCCCCCOc1ccc(CCNC(=O)C=Cc2ccc(OC)c(OCCCCC)c2)cc1
InChIInChI=1S/C28H39NO4/c1-4-6-8-20-32-25-14-10-23(11-15-25)18-19-29-28(30)17-13-24-12-16-26(31-3)27(22-24)33-21-9-7-5-2/h10-17,22H,4-9,18-21H2,1-3H3,(H,29,30)
InChIKeyZMNHSGMBERUTLL-UHFFFAOYSA-N
XLogP6.21
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.62
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(E)-3-(4-butoxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 52892563
N-[2-(4-hydroxyphenyl)ethyl]-3-(4-methoxy-3-pent-4-enoxyphenyl)prop-2-enamide
CID 54499503
3-(3,4-dimethoxyphenyl)-N-pentylprop-2-enamide
CID 3544026
N-(4-butoxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2788614
(E)-3-(3,4-dimethoxyphenyl)-N-nonylprop-2-enamide
CID 6075607
3-(3,4-dimethoxyphenyl)-N-hexadecylprop-2-enamide
CID 3419575
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]prop-2-enamide
CID 33162225
(E)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 26851284
(E)-3-(5-butoxy-4-methoxy-2-methylphenyl)-N-[2-(3-butoxy-4-methoxyphenyl)ethyl]prop-2-enamide
CID 121432743
3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethylphenyl)ethyl]prop-2-enamide
CID 123868458
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid
CID 102534546
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-[4-(difluoromethoxy)phenyl]ethyl]prop-2-enamide
CID 18204069

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-pentoxyphenyl)-N-[2-(4-pentoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of 3-(4-methoxy-3-pentoxyphenyl)-N-[2-(4-pentoxyphenyl)ethyl]prop-2-enamide (CID 54554970) is 3-(4-methoxy-3-pentoxyphenyl)-N-[2-(4-pentoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for 3-(4-methoxy-3-pentoxyphenyl)-N-[2-(4-pentoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for 3-(4-methoxy-3-pentoxyphenyl)-N-[2-(4-pentoxyphenyl)ethyl]prop-2-enamide is CCCCCOc1ccc(CCNC(=O)C=Cc2ccc(OC)c(OCCCCC)c2)cc1.
What is the InChIKey of 3-(4-methoxy-3-pentoxyphenyl)-N-[2-(4-pentoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is ZMNHSGMBERUTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO4/c1-4-6-8-20-32-25-14-10-23(11-15-25)18-19-29-28(30)17-13-24-12-16-26(31-3)27(22-24)33-21-9-7-5-2/h10-17,22H,4-9,18-21H2,1-3H3,(H,29,30).
What are the key properties of 3-(4-methoxy-3-pentoxyphenyl)-N-[2-(4-pentoxyphenyl)ethyl]prop-2-enamide?
3-(4-methoxy-3-pentoxyphenyl)-N-[2-(4-pentoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 453.62 g/mol, XLogP of 6.21, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3-pentoxyphenyl)-N-[2-(4-pentoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 54554970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).