(4S)-2,8-dimethyl-7-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]-4-phenyl-3,4-dihydroquinoline

C28H27N — CID 166777014

IUPAC(4S)-2,8-dimethyl-7-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]-4-phenyl-3,4-dihydroquinoline
SMILESC=C(C)/C=C(/c1ccccc1)c1ccc2c(c1C)N=C(C)C[C@H]2c1ccccc1
InChIInChI=1S/C28H27N/c1-19(2)17-26(22-11-7-5-8-12-22)24-15-16-25-27(23-13-9-6-10-14-23)18-20(3)29-28(25)21(24)4/h5-17,27H,1,18H2,2-4H3/b26-17-/t27-/m0/s1
InChIKeyFHPLNNFSFFVKBC-IEMMCJMXSA-N
MW377.53 g/mol
LogP7.63
Rot. Bonds4

About (4S)-2,8-dimethyl-7-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]-4-phenyl-3,4-dihydroquinoline

(4S)-2,8-dimethyl-7-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]-4-phenyl-3,4-dihydroquinoline (PubChem CID 166777014) has the molecular formula C28H27N and a molecular weight of 377.53 g/mol. Its IUPAC name is (4S)-2,8-dimethyl-7-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]-4-phenyl-3,4-dihydroquinoline.

Molecular Properties

Compound Name(4S)-2,8-dimethyl-7-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]-4-phenyl-3,4-dihydroquinoline
PubChem CID166777014
Molecular FormulaC28H27N
Molecular Weight377.53 g/mol
Exact Mass377.21
IUPAC Name(4S)-2,8-dimethyl-7-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]-4-phenyl-3,4-dihydroquinoline
SMILESC=C(C)/C=C(/c1ccccc1)c1ccc2c(c1C)N=C(C)C[C@H]2c1ccccc1
InChIInChI=1S/C28H27N/c1-19(2)17-26(22-11-7-5-8-12-22)24-15-16-25-27(23-13-9-6-10-14-23)18-20(3)29-28(25)21(24)4/h5-17,27H,1,18H2,2-4H3/b26-17-/t27-/m0/s1
InChIKeyFHPLNNFSFFVKBC-IEMMCJMXSA-N
XLogP7.63
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-2,8-dimethyl-7-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]-4-phenyl-3,4-dihydroquinoline?
The IUPAC name of (4S)-2,8-dimethyl-7-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]-4-phenyl-3,4-dihydroquinoline (CID 166777014) is (4S)-2,8-dimethyl-7-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]-4-phenyl-3,4-dihydroquinoline.
What is the SMILES notation for (4S)-2,8-dimethyl-7-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]-4-phenyl-3,4-dihydroquinoline?
The canonical SMILES for (4S)-2,8-dimethyl-7-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]-4-phenyl-3,4-dihydroquinoline is C=C(C)/C=C(/c1ccccc1)c1ccc2c(c1C)N=C(C)C[C@H]2c1ccccc1.
What is the InChIKey of (4S)-2,8-dimethyl-7-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]-4-phenyl-3,4-dihydroquinoline?
The InChIKey is FHPLNNFSFFVKBC-IEMMCJMXSA-N. The full InChI is InChI=1S/C28H27N/c1-19(2)17-26(22-11-7-5-8-12-22)24-15-16-25-27(23-13-9-6-10-14-23)18-20(3)29-28(25)21(24)4/h5-17,27H,1,18H2,2-4H3/b26-17-/t27-/m0/s1.
What are the key properties of (4S)-2,8-dimethyl-7-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]-4-phenyl-3,4-dihydroquinoline?
(4S)-2,8-dimethyl-7-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]-4-phenyl-3,4-dihydroquinoline has a molecular weight of 377.53 g/mol, XLogP of 7.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,8-dimethyl-7-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]-4-phenyl-3,4-dihydroquinoline is sourced from PubChem (CID 166777014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).