(3S)-3-[2-(1,3-dioxolan-2-yl)-4-methoxyphenyl]-3-naphthalen-2-ylpropanoic acid

C23H22O5 — CID 66911535

IUPAC(3S)-3-[2-(1,3-dioxolan-2-yl)-4-methoxyphenyl]-3-naphthalen-2-ylpropanoic acid
SMILESCOc1ccc([C@@H](CC(=O)O)c2ccc3ccccc3c2)c(C2OCCO2)c1
InChIInChI=1S/C23H22O5/c1-26-18-8-9-19(21(13-18)23-27-10-11-28-23)20(14-22(24)25)17-7-6-15-4-2-3-5-16(15)12-17/h2-9,12-13,20,23H,10-11,14H2,1H3,(H,24,25)/t20-/m0/s1
InChIKeyJVNWUHLXFYVECO-FQEVSTJZSA-N
MW378.42 g/mol
LogP4.50
Rot. Bonds6

About (3S)-3-[2-(1,3-dioxolan-2-yl)-4-methoxyphenyl]-3-naphthalen-2-ylpropanoic acid

(3S)-3-[2-(1,3-dioxolan-2-yl)-4-methoxyphenyl]-3-naphthalen-2-ylpropanoic acid (PubChem CID 66911535) has the molecular formula C23H22O5 and a molecular weight of 378.42 g/mol. Its IUPAC name is (3S)-3-[2-(1,3-dioxolan-2-yl)-4-methoxyphenyl]-3-naphthalen-2-ylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[2-(1,3-dioxolan-2-yl)-4-methoxyphenyl]-3-naphthalen-2-ylpropanoic acid
PubChem CID66911535
Molecular FormulaC23H22O5
Molecular Weight378.42 g/mol
Exact Mass378.15
IUPAC Name(3S)-3-[2-(1,3-dioxolan-2-yl)-4-methoxyphenyl]-3-naphthalen-2-ylpropanoic acid
SMILESCOc1ccc([C@@H](CC(=O)O)c2ccc3ccccc3c2)c(C2OCCO2)c1
InChIInChI=1S/C23H22O5/c1-26-18-8-9-19(21(13-18)23-27-10-11-28-23)20(14-22(24)25)17-7-6-15-4-2-3-5-16(15)12-17/h2-9,12-13,20,23H,10-11,14H2,1H3,(H,24,25)/t20-/m0/s1
InChIKeyJVNWUHLXFYVECO-FQEVSTJZSA-N
XLogP4.50
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[2-(1,3-dioxolan-2-yl)-4-(hydroxymethyl)phenyl]-4-naphthalen-2-ylbutanoate
CID 76703904
(3S)-3-naphthalen-2-ylbutanoic acid
CID 11350489
[2-(1,3-dioxolan-2-yl)-4-methoxyphenyl]-diphenylphosphane
CID 141347456
2-(4-methoxyphenyl)-N-[(1S)-1-naphthalen-2-ylethyl]acetamide
CID 974464
(3S)-3-amino-3-naphthalen-2-ylpropanoic acid
CID 7016475
(3R)-3-amino-3-naphthalen-2-ylpropanoic acid;hydrochloride
CID 127263273
3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-naphthalen-2-ylpropan-1-one
CID 126715490
3-[4-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid
CID 169175415
4-methoxy-N-[(1R)-1-naphthalen-2-ylethyl]benzamide
CID 977744
1-[(2,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid
CID 5040339
ethyl 4-[2-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4-nitrobutanoate
CID 175337402
(2R)-2-(7-methoxynaphthalen-2-yl)propanoic acid
CID 93477602

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(1,3-dioxolan-2-yl)-4-methoxyphenyl]-3-naphthalen-2-ylpropanoic acid?
The IUPAC name of (3S)-3-[2-(1,3-dioxolan-2-yl)-4-methoxyphenyl]-3-naphthalen-2-ylpropanoic acid (CID 66911535) is (3S)-3-[2-(1,3-dioxolan-2-yl)-4-methoxyphenyl]-3-naphthalen-2-ylpropanoic acid.
What is the SMILES notation for (3S)-3-[2-(1,3-dioxolan-2-yl)-4-methoxyphenyl]-3-naphthalen-2-ylpropanoic acid?
The canonical SMILES for (3S)-3-[2-(1,3-dioxolan-2-yl)-4-methoxyphenyl]-3-naphthalen-2-ylpropanoic acid is COc1ccc([C@@H](CC(=O)O)c2ccc3ccccc3c2)c(C2OCCO2)c1.
What is the InChIKey of (3S)-3-[2-(1,3-dioxolan-2-yl)-4-methoxyphenyl]-3-naphthalen-2-ylpropanoic acid?
The InChIKey is JVNWUHLXFYVECO-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22O5/c1-26-18-8-9-19(21(13-18)23-27-10-11-28-23)20(14-22(24)25)17-7-6-15-4-2-3-5-16(15)12-17/h2-9,12-13,20,23H,10-11,14H2,1H3,(H,24,25)/t20-/m0/s1.
What are the key properties of (3S)-3-[2-(1,3-dioxolan-2-yl)-4-methoxyphenyl]-3-naphthalen-2-ylpropanoic acid?
(3S)-3-[2-(1,3-dioxolan-2-yl)-4-methoxyphenyl]-3-naphthalen-2-ylpropanoic acid has a molecular weight of 378.42 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(1,3-dioxolan-2-yl)-4-methoxyphenyl]-3-naphthalen-2-ylpropanoic acid is sourced from PubChem (CID 66911535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).