2-cyano-2-[3-[2-[1-(3,5-diphenylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohex-2-en-1-ylidene]acetic acid

C38H32N2O2 — CID 91539768

IUPAC2-cyano-2-[3-[2-[1-(3,5-diphenylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohex-2-en-1-ylidene]acetic acid
SMILESN#CC(C(=O)O)=C1C=C(C=Cc2ccc3c(c2)CCCN3c2cc(-c3ccccc3)cc(-c3ccccc3)c2)CCC1
InChIInChI=1S/C38H32N2O2/c39-26-36(38(41)42)31-14-7-9-27(21-31)16-17-28-18-19-37-32(22-28)15-8-20-40(37)35-24-33(29-10-3-1-4-11-29)23-34(25-35)30-12-5-2-6-13-30/h1-6,10-13,16-19,21-25H,7-9,14-15,20H2,(H,41,42)
InChIKeyHJRUBLNTCIAIOC-UHFFFAOYSA-N
MW548.69 g/mol
LogP9.13
Rot. Bonds6

About 2-cyano-2-[3-[2-[1-(3,5-diphenylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohex-2-en-1-ylidene]acetic acid

2-cyano-2-[3-[2-[1-(3,5-diphenylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohex-2-en-1-ylidene]acetic acid (PubChem CID 91539768) has the molecular formula C38H32N2O2 and a molecular weight of 548.69 g/mol. Its IUPAC name is 2-cyano-2-[3-[2-[1-(3,5-diphenylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohex-2-en-1-ylidene]acetic acid.

Molecular Properties

Compound Name2-cyano-2-[3-[2-[1-(3,5-diphenylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohex-2-en-1-ylidene]acetic acid
PubChem CID91539768
Molecular FormulaC38H32N2O2
Molecular Weight548.69 g/mol
Exact Mass548.25
IUPAC Name2-cyano-2-[3-[2-[1-(3,5-diphenylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohex-2-en-1-ylidene]acetic acid
SMILESN#CC(C(=O)O)=C1C=C(C=Cc2ccc3c(c2)CCCN3c2cc(-c3ccccc3)cc(-c3ccccc3)c2)CCC1
InChIInChI=1S/C38H32N2O2/c39-26-36(38(41)42)31-14-7-9-27(21-31)16-17-28-18-19-37-32(22-28)15-8-20-40(37)35-24-33(29-10-3-1-4-11-29)23-34(25-35)30-12-5-2-6-13-30/h1-6,10-13,16-19,21-25H,7-9,14-15,20H2,(H,41,42)
InChIKeyHJRUBLNTCIAIOC-UHFFFAOYSA-N
XLogP9.13
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[3-[2-[1-(3,5-diphenylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohex-2-en-1-ylidene]acetic acid?
The IUPAC name of 2-cyano-2-[3-[2-[1-(3,5-diphenylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohex-2-en-1-ylidene]acetic acid (CID 91539768) is 2-cyano-2-[3-[2-[1-(3,5-diphenylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohex-2-en-1-ylidene]acetic acid.
What is the SMILES notation for 2-cyano-2-[3-[2-[1-(3,5-diphenylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohex-2-en-1-ylidene]acetic acid?
The canonical SMILES for 2-cyano-2-[3-[2-[1-(3,5-diphenylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohex-2-en-1-ylidene]acetic acid is N#CC(C(=O)O)=C1C=C(C=Cc2ccc3c(c2)CCCN3c2cc(-c3ccccc3)cc(-c3ccccc3)c2)CCC1.
What is the InChIKey of 2-cyano-2-[3-[2-[1-(3,5-diphenylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohex-2-en-1-ylidene]acetic acid?
The InChIKey is HJRUBLNTCIAIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N2O2/c39-26-36(38(41)42)31-14-7-9-27(21-31)16-17-28-18-19-37-32(22-28)15-8-20-40(37)35-24-33(29-10-3-1-4-11-29)23-34(25-35)30-12-5-2-6-13-30/h1-6,10-13,16-19,21-25H,7-9,14-15,20H2,(H,41,42).
What are the key properties of 2-cyano-2-[3-[2-[1-(3,5-diphenylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohex-2-en-1-ylidene]acetic acid?
2-cyano-2-[3-[2-[1-(3,5-diphenylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohex-2-en-1-ylidene]acetic acid has a molecular weight of 548.69 g/mol, XLogP of 9.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[3-[2-[1-(3,5-diphenylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohex-2-en-1-ylidene]acetic acid is sourced from PubChem (CID 91539768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).