5-[(2S)-1-methoxypropan-2-yl]oxy-2-phenylmethoxybenzoic acid

C18H20O5 — CID 67487058

IUPAC5-[(2S)-1-methoxypropan-2-yl]oxy-2-phenylmethoxybenzoic acid
SMILESCOC[C@H](C)Oc1ccc(OCc2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C18H20O5/c1-13(11-21-2)23-15-8-9-17(16(10-15)18(19)20)22-12-14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyHEBXVRMWMDTCNZ-ZDUSSCGKSA-N
MW316.35 g/mol
LogP3.38
Rot. Bonds8

About 5-[(2S)-1-methoxypropan-2-yl]oxy-2-phenylmethoxybenzoic acid

5-[(2S)-1-methoxypropan-2-yl]oxy-2-phenylmethoxybenzoic acid (PubChem CID 67487058) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is 5-[(2S)-1-methoxypropan-2-yl]oxy-2-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name5-[(2S)-1-methoxypropan-2-yl]oxy-2-phenylmethoxybenzoic acid
PubChem CID67487058
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name5-[(2S)-1-methoxypropan-2-yl]oxy-2-phenylmethoxybenzoic acid
SMILESCOC[C@H](C)Oc1ccc(OCc2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C18H20O5/c1-13(11-21-2)23-15-8-9-17(16(10-15)18(19)20)22-12-14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyHEBXVRMWMDTCNZ-ZDUSSCGKSA-N
XLogP3.38
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylpropoxy)-4-phenylmethoxybenzoic acid
CID 10709345
methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzoate;sulfane
CID 161286829
2-acetyloxy-5-phenylmethoxybenzoic acid
CID 71396804
2-[(4-chlorophenyl)methoxy]-5-methoxybenzoic acid
CID 43212927
4-(1-methoxypropan-2-yloxy)naphthalene-1-carboxylic acid
CID 114088665
5-(1,3-diphenylbutyl)-2-phenylmethoxybenzoic acid
CID 139749479
ethane;4-phenylmethoxyphthalic acid
CID 90802135
1-(1-methoxyethenyl)-3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzene
CID 67489263
5-formyl-2-phenylmethoxybenzoic acid
CID 969870
5-[(4-chlorophenyl)methoxy]-2-propan-2-yloxybenzoic acid
CID 141216465
2-bromo-5-phenylmethoxybenzoic acid
CID 15891190
2-ethoxy-5-propan-2-yloxybenzoic acid
CID 152600647

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-methoxypropan-2-yl]oxy-2-phenylmethoxybenzoic acid?
The IUPAC name of 5-[(2S)-1-methoxypropan-2-yl]oxy-2-phenylmethoxybenzoic acid (CID 67487058) is 5-[(2S)-1-methoxypropan-2-yl]oxy-2-phenylmethoxybenzoic acid.
What is the SMILES notation for 5-[(2S)-1-methoxypropan-2-yl]oxy-2-phenylmethoxybenzoic acid?
The canonical SMILES for 5-[(2S)-1-methoxypropan-2-yl]oxy-2-phenylmethoxybenzoic acid is COC[C@H](C)Oc1ccc(OCc2ccccc2)c(C(=O)O)c1.
What is the InChIKey of 5-[(2S)-1-methoxypropan-2-yl]oxy-2-phenylmethoxybenzoic acid?
The InChIKey is HEBXVRMWMDTCNZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20O5/c1-13(11-21-2)23-15-8-9-17(16(10-15)18(19)20)22-12-14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3,(H,19,20)/t13-/m0/s1.
What are the key properties of 5-[(2S)-1-methoxypropan-2-yl]oxy-2-phenylmethoxybenzoic acid?
5-[(2S)-1-methoxypropan-2-yl]oxy-2-phenylmethoxybenzoic acid has a molecular weight of 316.35 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-methoxypropan-2-yl]oxy-2-phenylmethoxybenzoic acid is sourced from PubChem (CID 67487058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).