4-[[(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]-2-methylbenzamide

C21H23ClN2O4 — CID 56518330

IUPAC4-[[(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]-2-methylbenzamide
SMILESCCCOc1c(Cl)cc(/C=C/C(=O)Nc2ccc(C(N)=O)c(C)c2)cc1OC
InChIInChI=1S/C21H23ClN2O4/c1-4-9-28-20-17(22)11-14(12-18(20)27-3)5-8-19(25)24-15-6-7-16(21(23)26)13(2)10-15/h5-8,10-12H,4,9H2,1-3H3,(H2,23,26)(H,24,25)/b8-5+
InChIKeyKFOQCEQVCHERRJ-VMPITWQZSA-N
MW402.88 g/mol
LogP4.20
Rot. Bonds8

About 4-[[(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]-2-methylbenzamide

4-[[(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]-2-methylbenzamide (PubChem CID 56518330) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is 4-[[(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]-2-methylbenzamide.

Molecular Properties

Compound Name4-[[(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]-2-methylbenzamide
PubChem CID56518330
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name4-[[(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]-2-methylbenzamide
SMILESCCCOc1c(Cl)cc(/C=C/C(=O)Nc2ccc(C(N)=O)c(C)c2)cc1OC
InChIInChI=1S/C21H23ClN2O4/c1-4-9-28-20-17(22)11-14(12-18(20)27-3)5-8-19(25)24-15-6-7-16(21(23)26)13(2)10-15/h5-8,10-12H,4,9H2,1-3H3,(H2,23,26)(H,24,25)/b8-5+
InChIKeyKFOQCEQVCHERRJ-VMPITWQZSA-N
XLogP4.20
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 54.20
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-(3-chloro-5-methoxy-4-propoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 18289242
(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-[2-(ethylamino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 30862457
4-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzamide
CID 8885150
3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(dimethylamino)-2-methylphenyl]prop-2-enamide
CID 55709564
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3,4-difluorophenyl)prop-2-enamide
CID 9165711
(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-[4-(furan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide
CID 55526569
4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide
CID 8885090
(E)-N-[2-[acetyl(methyl)amino]phenyl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enamide
CID 86971564
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]prop-2-enamide
CID 55836151
3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-(1-pyridin-4-ylethyl)prop-2-enamide
CID 78775732

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]-2-methylbenzamide?
The IUPAC name of 4-[[(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]-2-methylbenzamide (CID 56518330) is 4-[[(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]-2-methylbenzamide.
What is the SMILES notation for 4-[[(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]-2-methylbenzamide?
The canonical SMILES for 4-[[(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]-2-methylbenzamide is CCCOc1c(Cl)cc(/C=C/C(=O)Nc2ccc(C(N)=O)c(C)c2)cc1OC.
What is the InChIKey of 4-[[(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]-2-methylbenzamide?
The InChIKey is KFOQCEQVCHERRJ-VMPITWQZSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-4-9-28-20-17(22)11-14(12-18(20)27-3)5-8-19(25)24-15-6-7-16(21(23)26)13(2)10-15/h5-8,10-12H,4,9H2,1-3H3,(H2,23,26)(H,24,25)/b8-5+.
What are the key properties of 4-[[(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]-2-methylbenzamide?
4-[[(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]-2-methylbenzamide has a molecular weight of 402.88 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]-2-methylbenzamide is sourced from PubChem (CID 56518330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).