4-methoxy-N-[(E)-1-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide

C31H34N2O7 — CID 5349611

IUPAC4-methoxy-N-[(E)-1-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide
SMILESCOc1ccc(C(=O)N/C(=C/c2ccc(OCCOc3ccccc3OC)cc2)C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C31H34N2O7/c1-36-24-15-11-23(12-16-24)30(34)33-27(31(35)32-21-26-6-5-17-38-26)20-22-9-13-25(14-10-22)39-18-19-40-29-8-4-3-7-28(29)37-2/h3-4,7-16,20,26H,5-6,17-19,21H2,1-2H3,(H,32,35)(H,33,34)/b27-20+
InChIKeyHKHNYNOXBMDPAL-NHFJDJAPSA-N
MW546.62 g/mol
LogP4.23
Rot. Bonds13

About 4-methoxy-N-[(E)-1-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide

4-methoxy-N-[(E)-1-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide (PubChem CID 5349611) has the molecular formula C31H34N2O7 and a molecular weight of 546.62 g/mol. Its IUPAC name is 4-methoxy-N-[(E)-1-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[(E)-1-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide
PubChem CID5349611
Molecular FormulaC31H34N2O7
Molecular Weight546.62 g/mol
Exact Mass546.24
IUPAC Name4-methoxy-N-[(E)-1-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide
SMILESCOc1ccc(C(=O)N/C(=C/c2ccc(OCCOc3ccccc3OC)cc2)C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C31H34N2O7/c1-36-24-15-11-23(12-16-24)30(34)33-27(31(35)32-21-26-6-5-17-38-26)20-22-9-13-25(14-10-22)39-18-19-40-29-8-4-3-7-28(29)37-2/h3-4,7-16,20,26H,5-6,17-19,21H2,1-2H3,(H,32,35)(H,33,34)/b27-20+
InChIKeyHKHNYNOXBMDPAL-NHFJDJAPSA-N
XLogP4.23
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-methoxy-N-[3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide
CID 3118593
N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide
CID 6248371
(E)-3-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylprop-2-enamide
CID 1121502
N-[(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-en-2-yl]-4-methoxybenzamide
CID 41042761
N-[1-[5-(4-bromophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]-4-methoxybenzamide
CID 3789373
4-butoxy-N-[3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2908003
4-methoxy-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide
CID 806255
3-(4-methoxyphenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 17034638
N-[(Z)-3-(2-methoxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2232798
3,4-dimethoxy-N-[[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylideneamino]benzamide
CID 5000951
N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3517405
4-(2-ethoxyethoxy)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 41229837

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(E)-1-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide?
The IUPAC name of 4-methoxy-N-[(E)-1-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide (CID 5349611) is 4-methoxy-N-[(E)-1-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[(E)-1-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[(E)-1-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide is COc1ccc(C(=O)N/C(=C/c2ccc(OCCOc3ccccc3OC)cc2)C(=O)NCC2CCCO2)cc1.
What is the InChIKey of 4-methoxy-N-[(E)-1-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide?
The InChIKey is HKHNYNOXBMDPAL-NHFJDJAPSA-N. The full InChI is InChI=1S/C31H34N2O7/c1-36-24-15-11-23(12-16-24)30(34)33-27(31(35)32-21-26-6-5-17-38-26)20-22-9-13-25(14-10-22)39-18-19-40-29-8-4-3-7-28(29)37-2/h3-4,7-16,20,26H,5-6,17-19,21H2,1-2H3,(H,32,35)(H,33,34)/b27-20+.
What are the key properties of 4-methoxy-N-[(E)-1-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide?
4-methoxy-N-[(E)-1-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide has a molecular weight of 546.62 g/mol, XLogP of 4.23, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(E)-1-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 5349611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).