(3-chloro-4-methoxyphenyl)-[3-[[(E)-3-phenylprop-2-enyl]amino]-1-benzofuran-2-yl]methanone

C25H20ClNO3 — CID 110827505

IUPAC(3-chloro-4-methoxyphenyl)-[3-[[(E)-3-phenylprop-2-enyl]amino]-1-benzofuran-2-yl]methanone
SMILESCOc1ccc(C(=O)c2oc3ccccc3c2NC/C=C/c2ccccc2)cc1Cl
InChIInChI=1S/C25H20ClNO3/c1-29-22-14-13-18(16-20(22)26)24(28)25-23(19-11-5-6-12-21(19)30-25)27-15-7-10-17-8-3-2-4-9-17/h2-14,16,27H,15H2,1H3/b10-7+
InChIKeyJJQOZLRDGWHJGD-JXMROGBWSA-N
MW417.89 g/mol
LogP6.45
Rot. Bonds7

About (3-chloro-4-methoxyphenyl)-[3-[[(E)-3-phenylprop-2-enyl]amino]-1-benzofuran-2-yl]methanone

(3-chloro-4-methoxyphenyl)-[3-[[(E)-3-phenylprop-2-enyl]amino]-1-benzofuran-2-yl]methanone (PubChem CID 110827505) has the molecular formula C25H20ClNO3 and a molecular weight of 417.89 g/mol. Its IUPAC name is (3-chloro-4-methoxyphenyl)-[3-[[(E)-3-phenylprop-2-enyl]amino]-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-methoxyphenyl)-[3-[[(E)-3-phenylprop-2-enyl]amino]-1-benzofuran-2-yl]methanone
PubChem CID110827505
Molecular FormulaC25H20ClNO3
Molecular Weight417.89 g/mol
Exact Mass417.11
IUPAC Name(3-chloro-4-methoxyphenyl)-[3-[[(E)-3-phenylprop-2-enyl]amino]-1-benzofuran-2-yl]methanone
SMILESCOc1ccc(C(=O)c2oc3ccccc3c2NC/C=C/c2ccccc2)cc1Cl
InChIInChI=1S/C25H20ClNO3/c1-29-22-14-13-18(16-20(22)26)24(28)25-23(19-11-5-6-12-21(19)30-25)27-15-7-10-17-8-3-2-4-9-17/h2-14,16,27H,15H2,1H3/b10-7+
InChIKeyJJQOZLRDGWHJGD-JXMROGBWSA-N
XLogP6.45
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.89
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methoxyphenyl)-[3-[[(E)-3-phenylprop-2-enyl]amino]-1-benzofuran-2-yl]methanone?
The IUPAC name of (3-chloro-4-methoxyphenyl)-[3-[[(E)-3-phenylprop-2-enyl]amino]-1-benzofuran-2-yl]methanone (CID 110827505) is (3-chloro-4-methoxyphenyl)-[3-[[(E)-3-phenylprop-2-enyl]amino]-1-benzofuran-2-yl]methanone.
What is the SMILES notation for (3-chloro-4-methoxyphenyl)-[3-[[(E)-3-phenylprop-2-enyl]amino]-1-benzofuran-2-yl]methanone?
The canonical SMILES for (3-chloro-4-methoxyphenyl)-[3-[[(E)-3-phenylprop-2-enyl]amino]-1-benzofuran-2-yl]methanone is COc1ccc(C(=O)c2oc3ccccc3c2NC/C=C/c2ccccc2)cc1Cl.
What is the InChIKey of (3-chloro-4-methoxyphenyl)-[3-[[(E)-3-phenylprop-2-enyl]amino]-1-benzofuran-2-yl]methanone?
The InChIKey is JJQOZLRDGWHJGD-JXMROGBWSA-N. The full InChI is InChI=1S/C25H20ClNO3/c1-29-22-14-13-18(16-20(22)26)24(28)25-23(19-11-5-6-12-21(19)30-25)27-15-7-10-17-8-3-2-4-9-17/h2-14,16,27H,15H2,1H3/b10-7+.
What are the key properties of (3-chloro-4-methoxyphenyl)-[3-[[(E)-3-phenylprop-2-enyl]amino]-1-benzofuran-2-yl]methanone?
(3-chloro-4-methoxyphenyl)-[3-[[(E)-3-phenylprop-2-enyl]amino]-1-benzofuran-2-yl]methanone has a molecular weight of 417.89 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methoxyphenyl)-[3-[[(E)-3-phenylprop-2-enyl]amino]-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 110827505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).