benzyl (3S)-3-phenylmethoxy-2,3-dihydro-1H-indene-5-carboxylate

C24H22O3 — CID 90254651

IUPACbenzyl (3S)-3-phenylmethoxy-2,3-dihydro-1H-indene-5-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc2c(c1)[C@@H](OCc1ccccc1)CC2
InChIInChI=1S/C24H22O3/c25-24(27-17-19-9-5-2-6-10-19)21-12-11-20-13-14-23(22(20)15-21)26-16-18-7-3-1-4-8-18/h1-12,15,23H,13-14,16-17H2/t23-/m0/s1
InChIKeyPWLMKQPVDKBEMR-QHCPKHFHSA-N
MW358.44 g/mol
LogP5.25
Rot. Bonds6

About benzyl (3S)-3-phenylmethoxy-2,3-dihydro-1H-indene-5-carboxylate

benzyl (3S)-3-phenylmethoxy-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 90254651) has the molecular formula C24H22O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is benzyl (3S)-3-phenylmethoxy-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-phenylmethoxy-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID90254651
Molecular FormulaC24H22O3
Molecular Weight358.44 g/mol
Exact Mass358.16
IUPAC Namebenzyl (3S)-3-phenylmethoxy-2,3-dihydro-1H-indene-5-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc2c(c1)[C@@H](OCc1ccccc1)CC2
InChIInChI=1S/C24H22O3/c25-24(27-17-19-9-5-2-6-10-19)21-12-11-20-13-14-23(22(20)15-21)26-16-18-7-3-1-4-8-18/h1-12,15,23H,13-14,16-17H2/t23-/m0/s1
InChIKeyPWLMKQPVDKBEMR-QHCPKHFHSA-N
XLogP5.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 4-[(1R)-2,3-dihydro-1H-inden-1-yl]benzoate
CID 102289871
benzyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 170318468
(4-phenylmethoxycarbonylphenyl) 6-decoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 67685261
4-(3-carboxy-2-hydroxy-6-phenylmethoxycarbonylnaphthalen-1-yl)-3-hydroxy-7-phenylmethoxycarbonylnaphthalene-2-carboxylic acid
CID 129035660
dibenzyl 4-aminobenzene-1,3-dicarboxylate
CID 166736545
ethyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate
CID 66825919
5-bromo-1-phenylmethoxy-2,3-dihydro-1H-indene
CID 175829642
benzyl benzoate
CID 2345
benzyl 2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxylate
CID 155410093
2-(2-amino-4-phenylmethoxycarbonylphenyl)acetic acid
CID 140983421
2-fluoro-4-phenylmethoxycarbonylbenzoic acid
CID 59295092
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-phenylmethoxy-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of benzyl (3S)-3-phenylmethoxy-2,3-dihydro-1H-indene-5-carboxylate (CID 90254651) is benzyl (3S)-3-phenylmethoxy-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for benzyl (3S)-3-phenylmethoxy-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for benzyl (3S)-3-phenylmethoxy-2,3-dihydro-1H-indene-5-carboxylate is O=C(OCc1ccccc1)c1ccc2c(c1)[C@@H](OCc1ccccc1)CC2.
What is the InChIKey of benzyl (3S)-3-phenylmethoxy-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is PWLMKQPVDKBEMR-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H22O3/c25-24(27-17-19-9-5-2-6-10-19)21-12-11-20-13-14-23(22(20)15-21)26-16-18-7-3-1-4-8-18/h1-12,15,23H,13-14,16-17H2/t23-/m0/s1.
What are the key properties of benzyl (3S)-3-phenylmethoxy-2,3-dihydro-1H-indene-5-carboxylate?
benzyl (3S)-3-phenylmethoxy-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-phenylmethoxy-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 90254651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).