ethyl (1R,4S)-4-[6-(2-methoxyphenyl)-6-oxohexanoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate

C32H34O5 — CID 59150752

IUPACethyl (1R,4S)-4-[6-(2-methoxyphenyl)-6-oxohexanoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@@]1(c2ccccc2)CC[C@H](C(=O)CCCCC(=O)c2ccccc2OC)c2ccccc21
InChIInChI=1S/C32H34O5/c1-3-37-31(35)32(23-13-5-4-6-14-23)22-21-25(24-15-7-9-17-27(24)32)28(33)18-10-11-19-29(34)26-16-8-12-20-30(26)36-2/h4-9,12-17,20,25H,3,10-11,18-19,21-22H2,1-2H3/t25-,32+/m0/s1
InChIKeyXQQZRTGPWPRLEC-ZOYWYXQUSA-N
MW498.62 g/mol
LogP6.43
Rot. Bonds11

About ethyl (1R,4S)-4-[6-(2-methoxyphenyl)-6-oxohexanoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate

ethyl (1R,4S)-4-[6-(2-methoxyphenyl)-6-oxohexanoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate (PubChem CID 59150752) has the molecular formula C32H34O5 and a molecular weight of 498.62 g/mol. Its IUPAC name is ethyl (1R,4S)-4-[6-(2-methoxyphenyl)-6-oxohexanoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4S)-4-[6-(2-methoxyphenyl)-6-oxohexanoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
PubChem CID59150752
Molecular FormulaC32H34O5
Molecular Weight498.62 g/mol
Exact Mass498.24
IUPAC Nameethyl (1R,4S)-4-[6-(2-methoxyphenyl)-6-oxohexanoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@@]1(c2ccccc2)CC[C@H](C(=O)CCCCC(=O)c2ccccc2OC)c2ccccc21
InChIInChI=1S/C32H34O5/c1-3-37-31(35)32(23-13-5-4-6-14-23)22-21-25(24-15-7-9-17-27(24)32)28(33)18-10-11-19-29(34)26-16-8-12-20-30(26)36-2/h4-9,12-17,20,25H,3,10-11,18-19,21-22H2,1-2H3/t25-,32+/m0/s1
InChIKeyXQQZRTGPWPRLEC-ZOYWYXQUSA-N
XLogP6.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,4S)-4-(6-oxo-6-phenylhexanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 59150744
4-ethoxycarbonyl-4-phenyl-2,3-dihydro-1H-naphthalene-1-carboxylic acid
CID 67149549
ethyl (1S,4S)-4-(5-benzamidopentanoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 59150736
ethyl (1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 58025413
but-1-ene;ethyl (4R)-4-acetyl-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 143660230
ethyl 4-(3-benzamidopropylcarbamoyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 67149536
4-[3-[(2-methoxybenzoyl)amino]propyl-methylcarbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 67278313
ethyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate;sulfane
CID 158788979
4-phenyl-4-prop-2-enoxycarbonyl-2,3-dihydro-1H-naphthalene-1-carboxylic acid
CID 58025330
ethyl (1S,4R)-4-[methyl-[3-[[2-[(4-methylphenyl)methyl]benzoyl]amino]propyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 25024452
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 1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]piperidine-2-carboxylate;sulfane
CID 159440459

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4S)-4-[6-(2-methoxyphenyl)-6-oxohexanoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
The IUPAC name of ethyl (1R,4S)-4-[6-(2-methoxyphenyl)-6-oxohexanoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate (CID 59150752) is ethyl (1R,4S)-4-[6-(2-methoxyphenyl)-6-oxohexanoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for ethyl (1R,4S)-4-[6-(2-methoxyphenyl)-6-oxohexanoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for ethyl (1R,4S)-4-[6-(2-methoxyphenyl)-6-oxohexanoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate is CCOC(=O)[C@@]1(c2ccccc2)CC[C@H](C(=O)CCCCC(=O)c2ccccc2OC)c2ccccc21.
What is the InChIKey of ethyl (1R,4S)-4-[6-(2-methoxyphenyl)-6-oxohexanoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
The InChIKey is XQQZRTGPWPRLEC-ZOYWYXQUSA-N. The full InChI is InChI=1S/C32H34O5/c1-3-37-31(35)32(23-13-5-4-6-14-23)22-21-25(24-15-7-9-17-27(24)32)28(33)18-10-11-19-29(34)26-16-8-12-20-30(26)36-2/h4-9,12-17,20,25H,3,10-11,18-19,21-22H2,1-2H3/t25-,32+/m0/s1.
What are the key properties of ethyl (1R,4S)-4-[6-(2-methoxyphenyl)-6-oxohexanoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
ethyl (1R,4S)-4-[6-(2-methoxyphenyl)-6-oxohexanoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate has a molecular weight of 498.62 g/mol, XLogP of 6.43, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4S)-4-[6-(2-methoxyphenyl)-6-oxohexanoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 59150752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).