(E)-3-[3-[(2-methyl-5-phenylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid

C21H17NO4 — CID 673109

IUPAC(E)-3-[3-[(2-methyl-5-phenylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCc1oc(-c2ccccc2)cc1C(=O)Nc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C21H17NO4/c1-14-18(13-19(26-14)16-7-3-2-4-8-16)21(25)22-17-9-5-6-15(12-17)10-11-20(23)24/h2-13H,1H3,(H,22,25)(H,23,24)/b11-10+
InChIKeyJQMVUAYFYRCGHV-ZHACJKMWSA-N
MW347.37 g/mol
LogP4.61
Rot. Bonds5

About (E)-3-[3-[(2-methyl-5-phenylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid

(E)-3-[3-[(2-methyl-5-phenylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid (PubChem CID 673109) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is (E)-3-[3-[(2-methyl-5-phenylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(2-methyl-5-phenylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
PubChem CID673109
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name(E)-3-[3-[(2-methyl-5-phenylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCc1oc(-c2ccccc2)cc1C(=O)Nc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C21H17NO4/c1-14-18(13-19(26-14)16-7-3-2-4-8-16)21(25)22-17-9-5-6-15(12-17)10-11-20(23)24/h2-13H,1H3,(H,22,25)(H,23,24)/b11-10+
InChIKeyJQMVUAYFYRCGHV-ZHACJKMWSA-N
XLogP4.61
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2-methyl-5-phenylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(2-methyl-5-phenylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid (CID 673109) is (E)-3-[3-[(2-methyl-5-phenylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(2-methyl-5-phenylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(2-methyl-5-phenylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid is Cc1oc(-c2ccccc2)cc1C(=O)Nc1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-[(2-methyl-5-phenylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is JQMVUAYFYRCGHV-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H17NO4/c1-14-18(13-19(26-14)16-7-3-2-4-8-16)21(25)22-17-9-5-6-15(12-17)10-11-20(23)24/h2-13H,1H3,(H,22,25)(H,23,24)/b11-10+.
What are the key properties of (E)-3-[3-[(2-methyl-5-phenylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[3-[(2-methyl-5-phenylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 347.37 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2-methyl-5-phenylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 673109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).