dimethyl 3-(4-methoxyphenyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate

C21H22O5 — CID 101474665

IUPACdimethyl 3-(4-methoxyphenyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2ccccc2CC1c1ccc(OC)cc1
InChIInChI=1S/C21H22O5/c1-24-17-10-8-14(9-11-17)18-12-15-6-4-5-7-16(15)13-21(18,19(22)25-2)20(23)26-3/h4-11,18H,12-13H2,1-3H3
InChIKeyVRFWPOHAASWULE-UHFFFAOYSA-N
MW354.40 g/mol
LogP2.91
Rot. Bonds4

About dimethyl 3-(4-methoxyphenyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate

dimethyl 3-(4-methoxyphenyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate (PubChem CID 101474665) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is dimethyl 3-(4-methoxyphenyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-methoxyphenyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
PubChem CID101474665
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Namedimethyl 3-(4-methoxyphenyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2ccccc2CC1c1ccc(OC)cc1
InChIInChI=1S/C21H22O5/c1-24-17-10-8-14(9-11-17)18-12-15-6-4-5-7-16(15)13-21(18,19(22)25-2)20(23)26-3/h4-11,18H,12-13H2,1-3H3
InChIKeyVRFWPOHAASWULE-UHFFFAOYSA-N
XLogP2.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

trimethyl (1R,3S)-3-(4-methoxyphenyl)-3,4-dihydro-1H-anthracene-1,2,2-tricarboxylate
CID 139187578
methyl 2-(4-methoxyphenyl)-1-[(E)-2-methylbut-2-enoyl]cyclopropane-1-carboxylate
CID 102264444
cis-(4-methoxyphenyl) (1S,2S)-1-amino-2-phenylcyclopropane-1-carboxylate
CID 135000493
dimethyl 2-(4-fluorophenyl)-1-methyl-2,4-dihydroquinoline-3,3-dicarboxylate
CID 51051192
cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate
CID 24752248
2-(4-methoxyphenyl)-1,3-dihydroinden-2-ol
CID 15112860
(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 14156215
(3S,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 70047231
(3S,4R)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 70046943
cis-dimethyl (2S,4S)-2-cyano-4-(4-methoxyphenyl)cyclobutane-1,1-dicarboxylate
CID 10357603
dimethyl 2-(3-methoxyphenyl)cyclopropane-1,1-dicarboxylate
CID 132540324
dimethyl 5-(4-methoxyphenyl)-1,2-diphenyl-4-oxaspiro[2.4]hept-1-ene-7,7-dicarboxylate
CID 122399786

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-methoxyphenyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The IUPAC name of dimethyl 3-(4-methoxyphenyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate (CID 101474665) is dimethyl 3-(4-methoxyphenyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-methoxyphenyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-methoxyphenyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2ccccc2CC1c1ccc(OC)cc1.
What is the InChIKey of dimethyl 3-(4-methoxyphenyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The InChIKey is VRFWPOHAASWULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-24-17-10-8-14(9-11-17)18-12-15-6-4-5-7-16(15)13-21(18,19(22)25-2)20(23)26-3/h4-11,18H,12-13H2,1-3H3.
What are the key properties of dimethyl 3-(4-methoxyphenyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
dimethyl 3-(4-methoxyphenyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate has a molecular weight of 354.40 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-methoxyphenyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate is sourced from PubChem (CID 101474665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).