(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]prop-2-enamide

C23H27ClN2O5 — CID 30862457

IUPAC(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]prop-2-enamide
SMILESCCCOc1c(Cl)cc(/C=C/C(=O)Nc2ccc(OCC(=O)NCC)cc2)cc1OC
InChIInChI=1S/C23H27ClN2O5/c1-4-12-30-23-19(24)13-16(14-20(23)29-3)6-11-21(27)26-17-7-9-18(10-8-17)31-15-22(28)25-5-2/h6-11,13-14H,4-5,12,15H2,1-3H3,(H,25,28)(H,26,27)/b11-6+
InChIKeyOMQFMEYGQWKPDT-IZZDOVSWSA-N
MW446.93 g/mol
LogP4.30
Rot. Bonds11

About (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]prop-2-enamide

(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]prop-2-enamide (PubChem CID 30862457) has the molecular formula C23H27ClN2O5 and a molecular weight of 446.93 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]prop-2-enamide
PubChem CID30862457
Molecular FormulaC23H27ClN2O5
Molecular Weight446.93 g/mol
Exact Mass446.16
IUPAC Name(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]prop-2-enamide
SMILESCCCOc1c(Cl)cc(/C=C/C(=O)Nc2ccc(OCC(=O)NCC)cc2)cc1OC
InChIInChI=1S/C23H27ClN2O5/c1-4-12-30-23-19(24)13-16(14-20(23)29-3)6-11-21(27)26-17-7-9-18(10-8-17)31-15-22(28)25-5-2/h6-11,13-14H,4-5,12,15H2,1-3H3,(H,25,28)(H,26,27)/b11-6+
InChIKeyOMQFMEYGQWKPDT-IZZDOVSWSA-N
XLogP4.30
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.93
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 18289242
4-[[(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]-2-methylbenzamide
CID 56518330
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-(3-cyanophenyl)prop-2-enamide
CID 26727852
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide
CID 55526569
3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]prop-2-enamide
CID 55706399
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-methyl-4-propoxyphenyl)prop-2-enamide
CID 60540737
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]prop-2-enamide
CID 55836151
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3,4-difluorophenyl)prop-2-enamide
CID 9165711
(E)-N-[2-[acetyl(methyl)amino]phenyl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enamide
CID 86971564
3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(dimethylamino)-2-methylphenyl]prop-2-enamide
CID 55709564
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 26241433
N-(4-butoxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2788614

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]prop-2-enamide (CID 30862457) is (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]prop-2-enamide is CCCOc1c(Cl)cc(/C=C/C(=O)Nc2ccc(OCC(=O)NCC)cc2)cc1OC.
What is the InChIKey of (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]prop-2-enamide?
The InChIKey is OMQFMEYGQWKPDT-IZZDOVSWSA-N. The full InChI is InChI=1S/C23H27ClN2O5/c1-4-12-30-23-19(24)13-16(14-20(23)29-3)6-11-21(27)26-17-7-9-18(10-8-17)31-15-22(28)25-5-2/h6-11,13-14H,4-5,12,15H2,1-3H3,(H,25,28)(H,26,27)/b11-6+.
What are the key properties of (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]prop-2-enamide?
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]prop-2-enamide has a molecular weight of 446.93 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 30862457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).