ethyl (1S,4S)-4-(6-oxo-6-phenylhexanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate

C31H32O4 — CID 59150744

IUPACethyl (1S,4S)-4-(6-oxo-6-phenylhexanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)CC[C@H](C(=O)CCCCC(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C31H32O4/c1-2-35-30(34)31(24-15-7-4-8-16-24)22-21-26(25-17-9-10-18-27(25)31)29(33)20-12-11-19-28(32)23-13-5-3-6-14-23/h3-10,13-18,26H,2,11-12,19-22H2,1H3/t26-,31-/m0/s1
InChIKeyNCZFNNGIVNAWMN-HVNZXBJASA-N
MW468.59 g/mol
LogP6.43
Rot. Bonds10

About ethyl (1S,4S)-4-(6-oxo-6-phenylhexanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate

ethyl (1S,4S)-4-(6-oxo-6-phenylhexanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate (PubChem CID 59150744) has the molecular formula C31H32O4 and a molecular weight of 468.59 g/mol. Its IUPAC name is ethyl (1S,4S)-4-(6-oxo-6-phenylhexanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S)-4-(6-oxo-6-phenylhexanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
PubChem CID59150744
Molecular FormulaC31H32O4
Molecular Weight468.59 g/mol
Exact Mass468.23
IUPAC Nameethyl (1S,4S)-4-(6-oxo-6-phenylhexanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)CC[C@H](C(=O)CCCCC(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C31H32O4/c1-2-35-30(34)31(24-15-7-4-8-16-24)22-21-26(25-17-9-10-18-27(25)31)29(33)20-12-11-19-28(32)23-13-5-3-6-14-23/h3-10,13-18,26H,2,11-12,19-22H2,1H3/t26-,31-/m0/s1
InChIKeyNCZFNNGIVNAWMN-HVNZXBJASA-N
XLogP6.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,4S)-4-(5-benzamidopentanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 59150736
ethyl (1R,4S)-4-[6-(2-methoxyphenyl)-6-oxohexanoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 59150752
4-ethoxycarbonyl-4-phenyl-2,3-dihydro-1H-naphthalene-1-carboxylic acid
CID 67149549
ethyl 4-(3-benzamidopropylcarbamoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 67149536
but-1-ene;ethyl (4R)-4-acetyl-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 143660230
4-phenyl-4-prop-2-enoxycarbonyl-2,3-dihydro-1H-naphthalene-1-carboxylic acid
CID 58025330
ethyl (1R)-4-(ethylcarbamoyl)-4-phenyl-2,3-dihydro-1H-naphthalene-1-carboxylate;ethyl (1S)-4-(ethylcarbamoyl)-4-phenyl-2,3-dihydro-1H-naphthalene-1-carboxylate;ethyl 4-(ethylcarbamoyl)-4-phenyl-2,3-dihydro-1H-naphthalene-1-carboxylate
CID 157161340
ethyl 4-phenyl-4-(propylcarbamoyl)-2,3-dihydro-1H-naphthalene-1-carboxylate
CID 58025530
ethyl (1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 58025413
ethyl 4-formyl-4-phenyl-2,3-dihydro-1H-naphthalene-1-carboxylate
CID 143660041
1-O-[(1S,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-O-[(1R,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (1R,4S)-4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate
CID 124894508
(1R)-4-(ethylcarbamoyl)-4-phenyl-2,3-dihydro-1H-naphthalene-1-carboxylic acid
CID 58025593

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S)-4-(6-oxo-6-phenylhexanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
The IUPAC name of ethyl (1S,4S)-4-(6-oxo-6-phenylhexanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate (CID 59150744) is ethyl (1S,4S)-4-(6-oxo-6-phenylhexanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for ethyl (1S,4S)-4-(6-oxo-6-phenylhexanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for ethyl (1S,4S)-4-(6-oxo-6-phenylhexanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate is CCOC(=O)[C@]1(c2ccccc2)CC[C@H](C(=O)CCCCC(=O)c2ccccc2)c2ccccc21.
What is the InChIKey of ethyl (1S,4S)-4-(6-oxo-6-phenylhexanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
The InChIKey is NCZFNNGIVNAWMN-HVNZXBJASA-N. The full InChI is InChI=1S/C31H32O4/c1-2-35-30(34)31(24-15-7-4-8-16-24)22-21-26(25-17-9-10-18-27(25)31)29(33)20-12-11-19-28(32)23-13-5-3-6-14-23/h3-10,13-18,26H,2,11-12,19-22H2,1H3/t26-,31-/m0/s1.
What are the key properties of ethyl (1S,4S)-4-(6-oxo-6-phenylhexanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
ethyl (1S,4S)-4-(6-oxo-6-phenylhexanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate has a molecular weight of 468.59 g/mol, XLogP of 6.43, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S)-4-(6-oxo-6-phenylhexanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 59150744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).