(E)-3-[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid

C16H15NO4 — CID 86782516

IUPAC(E)-3-[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCc1cc(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)oc1C
InChIInChI=1S/C16H15NO4/c1-10-9-14(21-11(10)2)16(20)17-13-6-3-12(4-7-13)5-8-15(18)19/h3-9H,1-2H3,(H,17,20)(H,18,19)/b8-5+
InChIKeyHUPFTGNSTWOFMA-VMPITWQZSA-N
MW285.30 g/mol
LogP3.25
Rot. Bonds4

About (E)-3-[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid

(E)-3-[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid (PubChem CID 86782516) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is (E)-3-[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid
PubChem CID86782516
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name(E)-3-[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCc1cc(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)oc1C
InChIInChI=1S/C16H15NO4/c1-10-9-14(21-11(10)2)16(20)17-13-6-3-12(4-7-13)5-8-15(18)19/h3-9H,1-2H3,(H,17,20)(H,18,19)/b8-5+
InChIKeyHUPFTGNSTWOFMA-VMPITWQZSA-N
XLogP3.25
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.25
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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Related Compounds

(E)-3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]prop-2-enoic acid
CID 60749768
N-(3,4-dimethylphenyl)-4,5-dimethylfuran-2-carboxamide
CID 2988789
3-[4-(carbamoylamino)phenyl]prop-2-enoic acid
CID 54391419
(E)-3-[4-[(4-iodobenzoyl)amino]phenyl]prop-2-enoic acid
CID 43411611
(E)-3-[4-[(3-hydroxybenzoyl)amino]phenyl]prop-2-enoic acid
CID 43654538
(E)-3-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]prop-2-enoic acid
CID 21486337
(E)-3-[4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoic acid
CID 43654539
(E)-3-[4-[(3-bromobenzoyl)amino]phenyl]prop-2-enoic acid
CID 43411616
(E)-3-[4-(tert-butylcarbamoylamino)phenyl]prop-2-enoic acid
CID 43654552
(E)-3-[4-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoic acid
CID 115342282
(E)-3-[3-(furan-2-carbonylamino)-5-methylphenyl]prop-2-enoic acid
CID 107580193
(E)-3-[4-[(2-fluorobenzoyl)amino]phenyl]prop-2-enoic acid
CID 43411613

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid (CID 86782516) is (E)-3-[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid is Cc1cc(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)oc1C.
What is the InChIKey of (E)-3-[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is HUPFTGNSTWOFMA-VMPITWQZSA-N. The full InChI is InChI=1S/C16H15NO4/c1-10-9-14(21-11(10)2)16(20)17-13-6-3-12(4-7-13)5-8-15(18)19/h3-9H,1-2H3,(H,17,20)(H,18,19)/b8-5+.
What are the key properties of (E)-3-[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 285.30 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 86782516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).