4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide

C20H21ClN2O4 — CID 8885090

IUPAC4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(C(N)=O)cc2)cc(Cl)c1OC(C)C
InChIInChI=1S/C20H21ClN2O4/c1-12(2)27-19-16(21)10-13(11-17(19)26-3)4-9-18(24)23-15-7-5-14(6-8-15)20(22)25/h4-12H,1-3H3,(H2,22,25)(H,23,24)/b9-4+
InChIKeyAVJGXUZTIMIAJT-RUDMXATFSA-N
MW388.85 g/mol
LogP3.89
Rot. Bonds7

About 4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide

4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide (PubChem CID 8885090) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is 4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide
PubChem CID8885090
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(C(N)=O)cc2)cc(Cl)c1OC(C)C
InChIInChI=1S/C20H21ClN2O4/c1-12(2)27-19-16(21)10-13(11-17(19)26-3)4-9-18(24)23-15-7-5-14(6-8-15)20(22)25/h4-12H,1-3H3,(H2,22,25)(H,23,24)/b9-4+
InChIKeyAVJGXUZTIMIAJT-RUDMXATFSA-N
XLogP3.89
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 53.89
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

4-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzamide
CID 8885150
N-tert-butyl-4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide
CID 46540200
4-[[(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide
CID 8885040
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide
CID 24684308
N-[4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanamide
CID 26679759
N-[3-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
CID 46568454
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enamide
CID 86977849
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 26709773
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentan-3-ylprop-2-enamide
CID 24680923
(E)-N-(3-acetamido-2-methylphenyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 24673578
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(2,4-difluorophenyl)prop-2-enamide
CID 26359994
propan-2-yl 4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate
CID 3344409

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide?
The IUPAC name of 4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide (CID 8885090) is 4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide.
What is the SMILES notation for 4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide?
The canonical SMILES for 4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide is COc1cc(/C=C/C(=O)Nc2ccc(C(N)=O)cc2)cc(Cl)c1OC(C)C.
What is the InChIKey of 4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide?
The InChIKey is AVJGXUZTIMIAJT-RUDMXATFSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-12(2)27-19-16(21)10-13(11-17(19)26-3)4-9-18(24)23-15-7-5-14(6-8-15)20(22)25/h4-12H,1-3H3,(H2,22,25)(H,23,24)/b9-4+.
What are the key properties of 4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide?
4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide has a molecular weight of 388.85 g/mol, XLogP of 3.89, 7 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-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 8885090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).