(E)-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]prop-2-enoic acid

C19H19NO5S — CID 1336904

IUPAC(E)-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCCc2ccccc21
InChIInChI=1S/C19H19NO5S/c1-25-17-10-8-14(9-11-19(21)22)13-18(17)26(23,24)20-12-4-6-15-5-2-3-7-16(15)20/h2-3,5,7-11,13H,4,6,12H2,1H3,(H,21,22)/b11-9+
InChIKeyQYDIWGSKJVKXPF-PKNBQFBNSA-N
MW373.43 g/mol
LogP2.93
Rot. Bonds5

About (E)-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]prop-2-enoic acid

(E)-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]prop-2-enoic acid (PubChem CID 1336904) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is (E)-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]prop-2-enoic acid
PubChem CID1336904
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name(E)-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCCc2ccccc21
InChIInChI=1S/C19H19NO5S/c1-25-17-10-8-14(9-11-19(21)22)13-18(17)26(23,24)20-12-4-6-15-5-2-3-7-16(15)20/h2-3,5,7-11,13H,4,6,12H2,1H3,(H,21,22)/b11-9+
InChIKeyQYDIWGSKJVKXPF-PKNBQFBNSA-N
XLogP2.93
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]prop-2-enoic acid (CID 1336904) is (E)-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCCc2ccccc21.
What is the InChIKey of (E)-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]prop-2-enoic acid?
The InChIKey is QYDIWGSKJVKXPF-PKNBQFBNSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-25-17-10-8-14(9-11-19(21)22)13-18(17)26(23,24)20-12-4-6-15-5-2-3-7-16(15)20/h2-3,5,7-11,13H,4,6,12H2,1H3,(H,21,22)/b11-9+.
What are the key properties of (E)-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]prop-2-enoic acid?
(E)-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]prop-2-enoic acid has a molecular weight of 373.43 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 1336904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).