(2S,3S)-3-(4-methoxyphenyl)-2-(naphthalene-2-carbonyl)-2,3-dihydrofuro[3,2-c]chromen-4-one

C29H20O5 — CID 139232605

IUPAC(2S,3S)-3-(4-methoxyphenyl)-2-(naphthalene-2-carbonyl)-2,3-dihydrofuro[3,2-c]chromen-4-one
SMILESCOc1ccc([C@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C29H20O5/c1-32-21-14-12-18(13-15-21)24-25-27(22-8-4-5-9-23(22)33-29(25)31)34-28(24)26(30)20-11-10-17-6-2-3-7-19(17)16-20/h2-16,24,28H,1H3/t24-,28-/m0/s1
InChIKeyLNGJRHSTDINMKA-CUBQBAPOSA-N
MW448.47 g/mol
LogP5.73
Rot. Bonds4

About (2S,3S)-3-(4-methoxyphenyl)-2-(naphthalene-2-carbonyl)-2,3-dihydrofuro[3,2-c]chromen-4-one

(2S,3S)-3-(4-methoxyphenyl)-2-(naphthalene-2-carbonyl)-2,3-dihydrofuro[3,2-c]chromen-4-one (PubChem CID 139232605) has the molecular formula C29H20O5 and a molecular weight of 448.47 g/mol. Its IUPAC name is (2S,3S)-3-(4-methoxyphenyl)-2-(naphthalene-2-carbonyl)-2,3-dihydrofuro[3,2-c]chromen-4-one.

Molecular Properties

Compound Name(2S,3S)-3-(4-methoxyphenyl)-2-(naphthalene-2-carbonyl)-2,3-dihydrofuro[3,2-c]chromen-4-one
PubChem CID139232605
Molecular FormulaC29H20O5
Molecular Weight448.47 g/mol
Exact Mass448.13
IUPAC Name(2S,3S)-3-(4-methoxyphenyl)-2-(naphthalene-2-carbonyl)-2,3-dihydrofuro[3,2-c]chromen-4-one
SMILESCOc1ccc([C@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C29H20O5/c1-32-21-14-12-18(13-15-21)24-25-27(22-8-4-5-9-23(22)33-29(25)31)34-28(24)26(30)20-11-10-17-6-2-3-7-19(17)16-20/h2-16,24,28H,1H3/t24-,28-/m0/s1
InChIKeyLNGJRHSTDINMKA-CUBQBAPOSA-N
XLogP5.73
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.47
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(4-methoxyphenyl)-2-(naphthalene-2-carbonyl)-2,3-dihydrofuro[3,2-c]chromen-4-one?
The IUPAC name of (2S,3S)-3-(4-methoxyphenyl)-2-(naphthalene-2-carbonyl)-2,3-dihydrofuro[3,2-c]chromen-4-one (CID 139232605) is (2S,3S)-3-(4-methoxyphenyl)-2-(naphthalene-2-carbonyl)-2,3-dihydrofuro[3,2-c]chromen-4-one.
What is the SMILES notation for (2S,3S)-3-(4-methoxyphenyl)-2-(naphthalene-2-carbonyl)-2,3-dihydrofuro[3,2-c]chromen-4-one?
The canonical SMILES for (2S,3S)-3-(4-methoxyphenyl)-2-(naphthalene-2-carbonyl)-2,3-dihydrofuro[3,2-c]chromen-4-one is COc1ccc([C@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of (2S,3S)-3-(4-methoxyphenyl)-2-(naphthalene-2-carbonyl)-2,3-dihydrofuro[3,2-c]chromen-4-one?
The InChIKey is LNGJRHSTDINMKA-CUBQBAPOSA-N. The full InChI is InChI=1S/C29H20O5/c1-32-21-14-12-18(13-15-21)24-25-27(22-8-4-5-9-23(22)33-29(25)31)34-28(24)26(30)20-11-10-17-6-2-3-7-19(17)16-20/h2-16,24,28H,1H3/t24-,28-/m0/s1.
What are the key properties of (2S,3S)-3-(4-methoxyphenyl)-2-(naphthalene-2-carbonyl)-2,3-dihydrofuro[3,2-c]chromen-4-one?
(2S,3S)-3-(4-methoxyphenyl)-2-(naphthalene-2-carbonyl)-2,3-dihydrofuro[3,2-c]chromen-4-one has a molecular weight of 448.47 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(4-methoxyphenyl)-2-(naphthalene-2-carbonyl)-2,3-dihydrofuro[3,2-c]chromen-4-one is sourced from PubChem (CID 139232605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).