(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid

C19H16FNO3 — CID 155181471

IUPAC(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H16FNO3/c20-15-6-3-13(4-7-15)19(24)21-17-9-5-14-11-12(1-8-16(14)17)2-10-18(22)23/h1-4,6-8,10-11,17H,5,9H2,(H,21,24)(H,22,23)/b10-2+
InChIKeyFRKWRHZVNPOJOJ-WTDSWWLTSA-N
MW325.34 g/mol
LogP3.34
Rot. Bonds4

About (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid

(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid (PubChem CID 155181471) has the molecular formula C19H16FNO3 and a molecular weight of 325.34 g/mol. Its IUPAC name is (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
PubChem CID155181471
Molecular FormulaC19H16FNO3
Molecular Weight325.34 g/mol
Exact Mass325.11
IUPAC Name(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H16FNO3/c20-15-6-3-13(4-7-15)19(24)21-17-9-5-14-11-12(1-8-16(14)17)2-10-18(22)23/h1-4,6-8,10-11,17H,5,9H2,(H,21,24)(H,22,23)/b10-2+
InChIKeyFRKWRHZVNPOJOJ-WTDSWWLTSA-N
XLogP3.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid (CID 155181471) is (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(F)cc1.
What is the InChIKey of (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?
The InChIKey is FRKWRHZVNPOJOJ-WTDSWWLTSA-N. The full InChI is InChI=1S/C19H16FNO3/c20-15-6-3-13(4-7-15)19(24)21-17-9-5-14-11-12(1-8-16(14)17)2-10-18(22)23/h1-4,6-8,10-11,17H,5,9H2,(H,21,24)(H,22,23)/b10-2+.
What are the key properties of (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?
(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid has a molecular weight of 325.34 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid is sourced from PubChem (CID 155181471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).