(3-phenylmethoxyphenyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

C27H24O4 — CID 102519033

IUPAC(3-phenylmethoxyphenyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)Oc3cccc(OCc4ccccc4)c3)ccc2c1
InChIInChI=1S/C27H24O4/c1-19(21-11-12-23-16-24(29-2)14-13-22(23)15-21)27(28)31-26-10-6-9-25(17-26)30-18-20-7-4-3-5-8-20/h3-17,19H,18H2,1-2H3/t19-/m0/s1
InChIKeyOCYRQTFMLXYUEY-IBGZPJMESA-N
MW412.49 g/mol
LogP6.14
Rot. Bonds7

About (3-phenylmethoxyphenyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

(3-phenylmethoxyphenyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 102519033) has the molecular formula C27H24O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is (3-phenylmethoxyphenyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name(3-phenylmethoxyphenyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID102519033
Molecular FormulaC27H24O4
Molecular Weight412.49 g/mol
Exact Mass412.17
IUPAC Name(3-phenylmethoxyphenyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)Oc3cccc(OCc4ccccc4)c3)ccc2c1
InChIInChI=1S/C27H24O4/c1-19(21-11-12-23-16-24(29-2)14-13-22(23)15-21)27(28)31-26-10-6-9-25(17-26)30-18-20-7-4-3-5-8-20/h3-17,19H,18H2,1-2H3/t19-/m0/s1
InChIKeyOCYRQTFMLXYUEY-IBGZPJMESA-N
XLogP6.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 129098564
(2S)-2-(6-methoxynaphthalen-2-yl)-N-(3-phenylmethoxyphenyl)propanamide
CID 54789941
[carbamoyl-[1-(4-phenylmethoxyphenyl)ethyl]amino] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54446740
(3-phenylmethoxyphenyl) (2S)-2-aminopropanoate
CID 67767154
naphthalen-1-yl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 97104194
[4-[2-(3,5-dihydroxyphenyl)ethyl]phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate
CID 89034844
(5-bromonaphthalen-2-yl) (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 97104193
(3-ethyl-5-hydroxyphenyl) (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 89034845
1-hydroxy-1-[1-(6-phenylmethoxynaphthalen-2-yl)ethyl]urea
CID 54481028
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8952277
[2-oxo-2-(2-phenylethylamino)ethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8951977
[3-(nitrooxymethyl)phenyl]methyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 143021689

Frequently Asked Questions

What is the IUPAC name of (3-phenylmethoxyphenyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of (3-phenylmethoxyphenyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (CID 102519033) is (3-phenylmethoxyphenyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for (3-phenylmethoxyphenyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for (3-phenylmethoxyphenyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc([C@H](C)C(=O)Oc3cccc(OCc4ccccc4)c3)ccc2c1.
What is the InChIKey of (3-phenylmethoxyphenyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is OCYRQTFMLXYUEY-IBGZPJMESA-N. The full InChI is InChI=1S/C27H24O4/c1-19(21-11-12-23-16-24(29-2)14-13-22(23)15-21)27(28)31-26-10-6-9-25(17-26)30-18-20-7-4-3-5-8-20/h3-17,19H,18H2,1-2H3/t19-/m0/s1.
What are the key properties of (3-phenylmethoxyphenyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
(3-phenylmethoxyphenyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 412.49 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenylmethoxyphenyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 102519033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).