2,3-dihydro-1H-inden-2-yl (4S)-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylate;formic acid

C29H30O6 — CID 177327518

IUPAC2,3-dihydro-1H-inden-2-yl (4S)-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylate;formic acid
SMILESCOc1ccccc1C1C[C@H](c2ccccc2OC)C1C(=O)OC1Cc2ccccc2C1.O=CO
InChIInChI=1S/C28H28O4.CH2O2/c1-30-25-13-7-5-11-21(25)23-17-24(22-12-6-8-14-26(22)31-2)27(23)28(29)32-20-15-18-9-3-4-10-19(18)16-20;2-1-3/h3-14,20,23-24,27H,15-17H2,1-2H3;1H,(H,2,3)/t23-,24?,27?;/m1./s1
InChIKeyJHRVNEPVEARWSD-IHGTUNQVSA-N
MW474.55 g/mol
LogP5.00
Rot. Bonds6

About 2,3-dihydro-1H-inden-2-yl (4S)-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylate;formic acid

2,3-dihydro-1H-inden-2-yl (4S)-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylate;formic acid (PubChem CID 177327518) has the molecular formula C29H30O6 and a molecular weight of 474.55 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-2-yl (4S)-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylate;formic acid.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-2-yl (4S)-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylate;formic acid
PubChem CID177327518
Molecular FormulaC29H30O6
Molecular Weight474.55 g/mol
Exact Mass474.20
IUPAC Name2,3-dihydro-1H-inden-2-yl (4S)-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylate;formic acid
SMILESCOc1ccccc1C1C[C@H](c2ccccc2OC)C1C(=O)OC1Cc2ccccc2C1.O=CO
InChIInChI=1S/C28H28O4.CH2O2/c1-30-25-13-7-5-11-21(25)23-17-24(22-12-6-8-14-26(22)31-2)27(23)28(29)32-20-15-18-9-3-4-10-19(18)16-20;2-1-3/h3-14,20,23-24,27H,15-17H2,1-2H3;1H,(H,2,3)/t23-,24?,27?;/m1./s1
InChIKeyJHRVNEPVEARWSD-IHGTUNQVSA-N
XLogP5.00
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.55
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-2-yl (4S)-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylate;formic acid?
The IUPAC name of 2,3-dihydro-1H-inden-2-yl (4S)-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylate;formic acid (CID 177327518) is 2,3-dihydro-1H-inden-2-yl (4S)-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylate;formic acid.
What is the SMILES notation for 2,3-dihydro-1H-inden-2-yl (4S)-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylate;formic acid?
The canonical SMILES for 2,3-dihydro-1H-inden-2-yl (4S)-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylate;formic acid is COc1ccccc1C1C[C@H](c2ccccc2OC)C1C(=O)OC1Cc2ccccc2C1.O=CO.
What is the InChIKey of 2,3-dihydro-1H-inden-2-yl (4S)-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylate;formic acid?
The InChIKey is JHRVNEPVEARWSD-IHGTUNQVSA-N. The full InChI is InChI=1S/C28H28O4.CH2O2/c1-30-25-13-7-5-11-21(25)23-17-24(22-12-6-8-14-26(22)31-2)27(23)28(29)32-20-15-18-9-3-4-10-19(18)16-20;2-1-3/h3-14,20,23-24,27H,15-17H2,1-2H3;1H,(H,2,3)/t23-,24?,27?;/m1./s1.
What are the key properties of 2,3-dihydro-1H-inden-2-yl (4S)-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylate;formic acid?
2,3-dihydro-1H-inden-2-yl (4S)-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylate;formic acid has a molecular weight of 474.55 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-inden-2-yl (4S)-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylate;formic acid is sourced from PubChem (CID 177327518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).