1-(2-hydroxy-3-phenylmethoxypropyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid

C21H24O4 — CID 113247766

IUPAC1-(2-hydroxy-3-phenylmethoxypropyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
SMILESO=C(O)C1(CC(O)COCc2ccccc2)CCCc2ccccc21
InChIInChI=1S/C21H24O4/c22-18(15-25-14-16-7-2-1-3-8-16)13-21(20(23)24)12-6-10-17-9-4-5-11-19(17)21/h1-5,7-9,11,18,22H,6,10,12-15H2,(H,23,24)
InChIKeyHTDLKTYWLBEEKN-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.31
Rot. Bonds7

About 1-(2-hydroxy-3-phenylmethoxypropyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid

1-(2-hydroxy-3-phenylmethoxypropyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid (PubChem CID 113247766) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 1-(2-hydroxy-3-phenylmethoxypropyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxy-3-phenylmethoxypropyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
PubChem CID113247766
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name1-(2-hydroxy-3-phenylmethoxypropyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
SMILESO=C(O)C1(CC(O)COCc2ccccc2)CCCc2ccccc21
InChIInChI=1S/C21H24O4/c22-18(15-25-14-16-7-2-1-3-8-16)13-21(20(23)24)12-6-10-17-9-4-5-11-19(17)21/h1-5,7-9,11,18,22H,6,10,12-15H2,(H,23,24)
InChIKeyHTDLKTYWLBEEKN-UHFFFAOYSA-N
XLogP3.31
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-hydroxypropyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 79425052
1-(2-hydroxy-3-phenylmethoxypropyl)cyclopropane-1-carboxylic acid
CID 79425525
4-(2-hydroxy-3-phenylmethoxypropyl)oxane-4-carboxylic acid
CID 79422847
1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 63402869
1-(cyclopentylmethyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 62740447
1-pentyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 63402868
1-(3,4-dihydro-2H-quinolin-1-yl)-3-phenylmethoxypropan-2-ol
CID 3804893
1-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 104648534
1-(2-methylbutyl)-2,3-dihydroindene-1-carboxylic acid
CID 65408733
1-amino-3-phenylmethoxypropan-2-ol;oxalic acid
CID 46735900
[1-(phenylmethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methanamine
CID 102940470
1-[(6-chloro-3-pyridinyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 83067632

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-phenylmethoxypropyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
The IUPAC name of 1-(2-hydroxy-3-phenylmethoxypropyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid (CID 113247766) is 1-(2-hydroxy-3-phenylmethoxypropyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxy-3-phenylmethoxypropyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
The canonical SMILES for 1-(2-hydroxy-3-phenylmethoxypropyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid is O=C(O)C1(CC(O)COCc2ccccc2)CCCc2ccccc21.
What is the InChIKey of 1-(2-hydroxy-3-phenylmethoxypropyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
The InChIKey is HTDLKTYWLBEEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c22-18(15-25-14-16-7-2-1-3-8-16)13-21(20(23)24)12-6-10-17-9-4-5-11-19(17)21/h1-5,7-9,11,18,22H,6,10,12-15H2,(H,23,24).
What are the key properties of 1-(2-hydroxy-3-phenylmethoxypropyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
1-(2-hydroxy-3-phenylmethoxypropyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid has a molecular weight of 340.42 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3-phenylmethoxypropyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 113247766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).