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

C23H25ClN2O4 — CID 46568454

IUPACN-[3-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
SMILESCOc1cc(/C=C/C(=O)Nc2cccc(NC(=O)C3CC3)c2)cc(Cl)c1OC(C)C
InChIInChI=1S/C23H25ClN2O4/c1-14(2)30-22-19(24)11-15(12-20(22)29-3)7-10-21(27)25-17-5-4-6-18(13-17)26-23(28)16-8-9-16/h4-7,10-14,16H,8-9H2,1-3H3,(H,25,27)(H,26,28)/b10-7+
InChIKeyUCLMOHXEZWDSOV-JXMROGBWSA-N
MW428.92 g/mol
LogP5.14
Rot. Bonds8

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

N-[3-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide (PubChem CID 46568454) has the molecular formula C23H25ClN2O4 and a molecular weight of 428.92 g/mol. Its IUPAC name is N-[3-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
PubChem CID46568454
Molecular FormulaC23H25ClN2O4
Molecular Weight428.92 g/mol
Exact Mass428.15
IUPAC NameN-[3-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
SMILESCOc1cc(/C=C/C(=O)Nc2cccc(NC(=O)C3CC3)c2)cc(Cl)c1OC(C)C
InChIInChI=1S/C23H25ClN2O4/c1-14(2)30-22-19(24)11-15(12-20(22)29-3)7-10-21(27)25-17-5-4-6-18(13-17)26-23(28)16-8-9-16/h4-7,10-14,16H,8-9H2,1-3H3,(H,25,27)(H,26,28)/b10-7+
InChIKeyUCLMOHXEZWDSOV-JXMROGBWSA-N
XLogP5.14
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.92
LogP ≤ 55.14
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-propan-2-yloxyphenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide
CID 24590742
4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide
CID 8885090
(E)-N-(3-acetamido-2-methylphenyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 24673578
N-[3-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
CID 55573525
2-[3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-N-cyclopropylbenzamide
CID 74513680
N-[3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide
CID 39676845
N-tert-butyl-4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide
CID 46540200
(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-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide
CID 24684308
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentan-3-ylprop-2-enamide
CID 24680923
N-(3-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 716117
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(2,4-difluorophenyl)prop-2-enamide
CID 26359994

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide (CID 46568454) is N-[3-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide is COc1cc(/C=C/C(=O)Nc2cccc(NC(=O)C3CC3)c2)cc(Cl)c1OC(C)C.
What is the InChIKey of N-[3-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide?
The InChIKey is UCLMOHXEZWDSOV-JXMROGBWSA-N. The full InChI is InChI=1S/C23H25ClN2O4/c1-14(2)30-22-19(24)11-15(12-20(22)29-3)7-10-21(27)25-17-5-4-6-18(13-17)26-23(28)16-8-9-16/h4-7,10-14,16H,8-9H2,1-3H3,(H,25,27)(H,26,28)/b10-7+.
What are the key properties of N-[3-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide?
N-[3-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide has a molecular weight of 428.92 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 46568454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).