ethyl (7S)-7-[4-(4-cyanophenyl)phenyl]-7-[4-(dimethylamino)phenyl]heptanoate

C30H34N2O2 — CID 142680480

IUPACethyl (7S)-7-[4-(4-cyanophenyl)phenyl]-7-[4-(dimethylamino)phenyl]heptanoate
SMILESCCOC(=O)CCCCC[C@@H](c1ccc(-c2ccc(C#N)cc2)cc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C30H34N2O2/c1-4-34-30(33)9-7-5-6-8-29(27-18-20-28(21-19-27)32(2)3)26-16-14-25(15-17-26)24-12-10-23(22-31)11-13-24/h10-21,29H,4-9H2,1-3H3/t29-/m0/s1
InChIKeyHMUXGKDNYNRUGI-LJAQVGFWSA-N
MW454.61 g/mol
LogP6.94
Rot. Bonds11

About ethyl (7S)-7-[4-(4-cyanophenyl)phenyl]-7-[4-(dimethylamino)phenyl]heptanoate

ethyl (7S)-7-[4-(4-cyanophenyl)phenyl]-7-[4-(dimethylamino)phenyl]heptanoate (PubChem CID 142680480) has the molecular formula C30H34N2O2 and a molecular weight of 454.61 g/mol. Its IUPAC name is ethyl (7S)-7-[4-(4-cyanophenyl)phenyl]-7-[4-(dimethylamino)phenyl]heptanoate.

Molecular Properties

Compound Nameethyl (7S)-7-[4-(4-cyanophenyl)phenyl]-7-[4-(dimethylamino)phenyl]heptanoate
PubChem CID142680480
Molecular FormulaC30H34N2O2
Molecular Weight454.61 g/mol
Exact Mass454.26
IUPAC Nameethyl (7S)-7-[4-(4-cyanophenyl)phenyl]-7-[4-(dimethylamino)phenyl]heptanoate
SMILESCCOC(=O)CCCCC[C@@H](c1ccc(-c2ccc(C#N)cc2)cc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C30H34N2O2/c1-4-34-30(33)9-7-5-6-8-29(27-18-20-28(21-19-27)32(2)3)26-16-14-25(15-17-26)24-12-10-23(22-31)11-13-24/h10-21,29H,4-9H2,1-3H3/t29-/m0/s1
InChIKeyHMUXGKDNYNRUGI-LJAQVGFWSA-N
XLogP6.94
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-cyano-3-[4-(dimethylamino)phenyl]propanoate
CID 112508604
ethyl 4-[1-[4-(dimethylamino)phenyl]ethylamino]butanoate
CID 64578318
ethyl 3-(4-cyano-N-methylanilino)-2-methylpropanoate
CID 62980813
N-(4-cyanophenyl)-N-methyldecanamide
CID 65449344
ethyl 3-[2-(4-cyanophenoxy)ethyl-methylamino]propanoate
CID 62012609
3-(4-cyanophenyl)-2-[4-(dimethylamino)phenyl]propanoic acid
CID 82141019
ethyl 6-amino-6-(4-chlorophenyl)hexanoate
CID 60860824
ethyl 2-(4-cyano-N-methylanilino)butanoate
CID 64660938
ethyl 2-[4-cyano-N-[4-(dipropylamino)butyl]anilino]acetate
CID 143415653
ethyl 2-[bis[4-(dimethylamino)phenyl]methoxy]acetate
CID 131712796
ethyl 10-(4-iodophenyl)undecanoate
CID 7458
ethyl 13-cyanotridecanoate
CID 66560763

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-7-[4-(4-cyanophenyl)phenyl]-7-[4-(dimethylamino)phenyl]heptanoate?
The IUPAC name of ethyl (7S)-7-[4-(4-cyanophenyl)phenyl]-7-[4-(dimethylamino)phenyl]heptanoate (CID 142680480) is ethyl (7S)-7-[4-(4-cyanophenyl)phenyl]-7-[4-(dimethylamino)phenyl]heptanoate.
What is the SMILES notation for ethyl (7S)-7-[4-(4-cyanophenyl)phenyl]-7-[4-(dimethylamino)phenyl]heptanoate?
The canonical SMILES for ethyl (7S)-7-[4-(4-cyanophenyl)phenyl]-7-[4-(dimethylamino)phenyl]heptanoate is CCOC(=O)CCCCC[C@@H](c1ccc(-c2ccc(C#N)cc2)cc1)c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl (7S)-7-[4-(4-cyanophenyl)phenyl]-7-[4-(dimethylamino)phenyl]heptanoate?
The InChIKey is HMUXGKDNYNRUGI-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H34N2O2/c1-4-34-30(33)9-7-5-6-8-29(27-18-20-28(21-19-27)32(2)3)26-16-14-25(15-17-26)24-12-10-23(22-31)11-13-24/h10-21,29H,4-9H2,1-3H3/t29-/m0/s1.
What are the key properties of ethyl (7S)-7-[4-(4-cyanophenyl)phenyl]-7-[4-(dimethylamino)phenyl]heptanoate?
ethyl (7S)-7-[4-(4-cyanophenyl)phenyl]-7-[4-(dimethylamino)phenyl]heptanoate has a molecular weight of 454.61 g/mol, XLogP of 6.94, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-7-[4-(4-cyanophenyl)phenyl]-7-[4-(dimethylamino)phenyl]heptanoate is sourced from PubChem (CID 142680480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).