N-[4-[1-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]ethyl]phenyl]-4-fluorobenzamide

C27H27FN2O4 — CID 76866561

IUPACN-[4-[1-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]ethyl]phenyl]-4-fluorobenzamide
SMILESCCOc1ccc(C=CC(=O)NC(C)c2ccc(NC(=O)c3ccc(F)cc3)cc2)cc1OC
InChIInChI=1S/C27H27FN2O4/c1-4-34-24-15-5-19(17-25(24)33-3)6-16-26(31)29-18(2)20-9-13-23(14-10-20)30-27(32)21-7-11-22(28)12-8-21/h5-18H,4H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyAUOQEGTYBWYVAS-UHFFFAOYSA-N
MW462.52 g/mol
LogP5.38
Rot. Bonds9

About N-[4-[1-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]ethyl]phenyl]-4-fluorobenzamide

N-[4-[1-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]ethyl]phenyl]-4-fluorobenzamide (PubChem CID 76866561) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is N-[4-[1-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]ethyl]phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[1-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]ethyl]phenyl]-4-fluorobenzamide
PubChem CID76866561
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC NameN-[4-[1-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]ethyl]phenyl]-4-fluorobenzamide
SMILESCCOc1ccc(C=CC(=O)NC(C)c2ccc(NC(=O)c3ccc(F)cc3)cc2)cc1OC
InChIInChI=1S/C27H27FN2O4/c1-4-34-24-15-5-19(17-25(24)33-3)6-16-26(31)29-18(2)20-9-13-23(14-10-20)30-27(32)21-7-11-22(28)12-8-21/h5-18H,4H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyAUOQEGTYBWYVAS-UHFFFAOYSA-N
XLogP5.38
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[1-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 78771438
(Z)-N-[(1R)-1-[4-(carbamoylamino)phenyl]ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 94062807
4-[[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-(4-ethoxyphenyl)benzamide
CID 2392872
(E)-3-(3,4-diethoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 732818
(E)-3-(3,4-diethoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 732816
3-(3-ethoxy-4-methoxyphenyl)-N-(1-pyridin-4-ylethyl)prop-2-enamide
CID 78775696
4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide
CID 719545
N-butan-2-yl-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 2789629
(E)-3-(3,4-dimethoxyphenyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 92674332
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857517
[1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 18287145
3,4-diethoxy-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 42990102

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]ethyl]phenyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[1-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]ethyl]phenyl]-4-fluorobenzamide (CID 76866561) is N-[4-[1-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]ethyl]phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[1-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]ethyl]phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[1-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]ethyl]phenyl]-4-fluorobenzamide is CCOc1ccc(C=CC(=O)NC(C)c2ccc(NC(=O)c3ccc(F)cc3)cc2)cc1OC.
What is the InChIKey of N-[4-[1-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]ethyl]phenyl]-4-fluorobenzamide?
The InChIKey is AUOQEGTYBWYVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4/c1-4-34-24-15-5-19(17-25(24)33-3)6-16-26(31)29-18(2)20-9-13-23(14-10-20)30-27(32)21-7-11-22(28)12-8-21/h5-18H,4H2,1-3H3,(H,29,31)(H,30,32).
What are the key properties of N-[4-[1-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]ethyl]phenyl]-4-fluorobenzamide?
N-[4-[1-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]ethyl]phenyl]-4-fluorobenzamide has a molecular weight of 462.52 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]ethyl]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 76866561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).