(2R)-2-[(R)-[4-(dimethylamino)phenyl]-(4-phenylphenyl)methyl]octanal

C29H35NO — CID 135024924

IUPAC(2R)-2-[(R)-[4-(dimethylamino)phenyl]-(4-phenylphenyl)methyl]octanal
SMILESCCCCCC[C@@H](C=O)[C@H](c1ccc(-c2ccccc2)cc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C29H35NO/c1-4-5-6-8-13-27(22-31)29(26-18-20-28(21-19-26)30(2)3)25-16-14-24(15-17-25)23-11-9-7-10-12-23/h7,9-12,14-22,27,29H,4-6,8,13H2,1-3H3/t27-,29+/m0/s1
InChIKeyJESNZOCKJAMDSF-LMSSTIIKSA-N
MW413.61 g/mol
LogP7.34
Rot. Bonds11

About (2R)-2-[(R)-[4-(dimethylamino)phenyl]-(4-phenylphenyl)methyl]octanal

(2R)-2-[(R)-[4-(dimethylamino)phenyl]-(4-phenylphenyl)methyl]octanal (PubChem CID 135024924) has the molecular formula C29H35NO and a molecular weight of 413.61 g/mol. Its IUPAC name is (2R)-2-[(R)-[4-(dimethylamino)phenyl]-(4-phenylphenyl)methyl]octanal.

Molecular Properties

Compound Name(2R)-2-[(R)-[4-(dimethylamino)phenyl]-(4-phenylphenyl)methyl]octanal
PubChem CID135024924
Molecular FormulaC29H35NO
Molecular Weight413.61 g/mol
Exact Mass413.27
IUPAC Name(2R)-2-[(R)-[4-(dimethylamino)phenyl]-(4-phenylphenyl)methyl]octanal
SMILESCCCCCC[C@@H](C=O)[C@H](c1ccc(-c2ccccc2)cc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C29H35NO/c1-4-5-6-8-13-27(22-31)29(26-18-20-28(21-19-26)30(2)3)25-16-14-24(15-17-25)23-11-9-7-10-12-23/h7,9-12,14-22,27,29H,4-6,8,13H2,1-3H3/t27-,29+/m0/s1
InChIKeyJESNZOCKJAMDSF-LMSSTIIKSA-N
XLogP7.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.61
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1-phenylethyl)heptanal
CID 101475787
(2R)-3,3-bis[4-(dimethylamino)phenyl]-2-[(2-fluorophenyl)methyl]propanal
CID 53359333
4-(1-aminododecyl)-N,N-dimethylaniline
CID 154320367
(Z)-2-(4-phenylphenyl)octadec-9-enoic acid
CID 163591600
1,1'-biphenyl;hexadecane
CID 173308514
4-(dimethylamino)benzaldehyde;4-phenylbenzaldehyde
CID 19981020
tert-butyl N-[(4S,5R)-4-[4-(dimethylamino)phenyl]-5-formylundec-2-ynyl]-N-methylcarbamate
CID 135024877
(2R)-2-[(1S)-2-nitro-1-phenylethyl]dodecanal
CID 138973271
1-phenylnonyl formate
CID 174585088
1-phenylheptyl formate
CID 174746901
1-phenyldodecyl formate
CID 91598065
1-(4-phenylsulfanylphenyl)octyl formate
CID 174853555

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(R)-[4-(dimethylamino)phenyl]-(4-phenylphenyl)methyl]octanal?
The IUPAC name of (2R)-2-[(R)-[4-(dimethylamino)phenyl]-(4-phenylphenyl)methyl]octanal (CID 135024924) is (2R)-2-[(R)-[4-(dimethylamino)phenyl]-(4-phenylphenyl)methyl]octanal.
What is the SMILES notation for (2R)-2-[(R)-[4-(dimethylamino)phenyl]-(4-phenylphenyl)methyl]octanal?
The canonical SMILES for (2R)-2-[(R)-[4-(dimethylamino)phenyl]-(4-phenylphenyl)methyl]octanal is CCCCCC[C@@H](C=O)[C@H](c1ccc(-c2ccccc2)cc1)c1ccc(N(C)C)cc1.
What is the InChIKey of (2R)-2-[(R)-[4-(dimethylamino)phenyl]-(4-phenylphenyl)methyl]octanal?
The InChIKey is JESNZOCKJAMDSF-LMSSTIIKSA-N. The full InChI is InChI=1S/C29H35NO/c1-4-5-6-8-13-27(22-31)29(26-18-20-28(21-19-26)30(2)3)25-16-14-24(15-17-25)23-11-9-7-10-12-23/h7,9-12,14-22,27,29H,4-6,8,13H2,1-3H3/t27-,29+/m0/s1.
What are the key properties of (2R)-2-[(R)-[4-(dimethylamino)phenyl]-(4-phenylphenyl)methyl]octanal?
(2R)-2-[(R)-[4-(dimethylamino)phenyl]-(4-phenylphenyl)methyl]octanal has a molecular weight of 413.61 g/mol, XLogP of 7.34, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(R)-[4-(dimethylamino)phenyl]-(4-phenylphenyl)methyl]octanal is sourced from PubChem (CID 135024924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).