3-[5-[2,2-bis[1-(4-butylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid

C48H49N3O2S — CID 91286567

IUPAC3-[5-[2,2-bis[1-(4-butylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
SMILES[C-]#[N+]C(=Cc1ccc(C=C(c2ccc3c(c2)CCCN3c2ccc(CCCC)cc2)c2ccc3c(c2)CCCN3c2ccc(CCCC)cc2)s1)C(=O)O
InChIInChI=1S/C48H49N3O2S/c1-4-6-10-34-14-20-40(21-15-34)50-28-8-12-38-30-36(18-26-46(38)50)44(32-42-24-25-43(54-42)33-45(49-3)48(52)53)37-19-27-47-39(31-37)13-9-29-51(47)41-22-16-35(17-23-41)11-7-5-2/h14-27,30-33H,4-13,28-29H2,1-2H3,(H,52,53)
InChIKeyJIRKHKXHXQIQSE-UHFFFAOYSA-N
MW732.01 g/mol
LogP12.54
Rot. Bonds13

About 3-[5-[2,2-bis[1-(4-butylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid

3-[5-[2,2-bis[1-(4-butylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid (PubChem CID 91286567) has the molecular formula C48H49N3O2S and a molecular weight of 732.01 g/mol. Its IUPAC name is 3-[5-[2,2-bis[1-(4-butylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[2,2-bis[1-(4-butylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
PubChem CID91286567
Molecular FormulaC48H49N3O2S
Molecular Weight732.01 g/mol
Exact Mass731.35
IUPAC Name3-[5-[2,2-bis[1-(4-butylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
SMILES[C-]#[N+]C(=Cc1ccc(C=C(c2ccc3c(c2)CCCN3c2ccc(CCCC)cc2)c2ccc3c(c2)CCCN3c2ccc(CCCC)cc2)s1)C(=O)O
InChIInChI=1S/C48H49N3O2S/c1-4-6-10-34-14-20-40(21-15-34)50-28-8-12-38-30-36(18-26-46(38)50)44(32-42-24-25-43(54-42)33-45(49-3)48(52)53)37-19-27-47-39(31-37)13-9-29-51(47)41-22-16-35(17-23-41)11-7-5-2/h14-27,30-33H,4-13,28-29H2,1-2H3,(H,52,53)
InChIKeyJIRKHKXHXQIQSE-UHFFFAOYSA-N
XLogP12.54
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.01
LogP ≤ 512.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[5-[2,2-bis[1-(4-butylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid with MolForge

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Related Compounds

CID 69445910
CID 69445910
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1-[4-[(2-methylpropylamino)methyl]phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 53321111
4-butylbenzoic acid;zinc
CID 175174767
N-[[4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)phenyl]methyl]ethanamine
CID 43281290
2-[4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)phenyl]ethanamine
CID 63784065
4-butyl-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 24601128
(4-butylphenyl)-pyrrolidin-1-ylmethanone
CID 60674990
(4-butylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43462715
1-butylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 43142373
4-[6-chloro-5-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohexa-1,5-dien-1-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
CID 91482049
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2,2-bis[1-(4-butylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?
The IUPAC name of 3-[5-[2,2-bis[1-(4-butylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid (CID 91286567) is 3-[5-[2,2-bis[1-(4-butylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid.
What is the SMILES notation for 3-[5-[2,2-bis[1-(4-butylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?
The canonical SMILES for 3-[5-[2,2-bis[1-(4-butylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid is [C-]#[N+]C(=Cc1ccc(C=C(c2ccc3c(c2)CCCN3c2ccc(CCCC)cc2)c2ccc3c(c2)CCCN3c2ccc(CCCC)cc2)s1)C(=O)O.
What is the InChIKey of 3-[5-[2,2-bis[1-(4-butylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?
The InChIKey is JIRKHKXHXQIQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49N3O2S/c1-4-6-10-34-14-20-40(21-15-34)50-28-8-12-38-30-36(18-26-46(38)50)44(32-42-24-25-43(54-42)33-45(49-3)48(52)53)37-19-27-47-39(31-37)13-9-29-51(47)41-22-16-35(17-23-41)11-7-5-2/h14-27,30-33H,4-13,28-29H2,1-2H3,(H,52,53).
What are the key properties of 3-[5-[2,2-bis[1-(4-butylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?
3-[5-[2,2-bis[1-(4-butylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid has a molecular weight of 732.01 g/mol, XLogP of 12.54, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2,2-bis[1-(4-butylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid is sourced from PubChem (CID 91286567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).