methyl 3-(2-fluorophenyl)-6-methoxy-3-(4-methoxyphenyl)naphtho[1,2-h]chromene-12-carboxylate

C33H25FO5 — CID 22412486

IUPACmethyl 3-(2-fluorophenyl)-6-methoxy-3-(4-methoxyphenyl)naphtho[1,2-h]chromene-12-carboxylate
SMILESCOC(=O)c1cc2c(cc(OC)c3ccccc32)c2c1C=CC(c1ccc(OC)cc1)(c1ccccc1F)O2
InChIInChI=1S/C33H25FO5/c1-36-21-14-12-20(13-15-21)33(28-10-6-7-11-29(28)34)17-16-24-27(32(35)38-3)18-25-22-8-4-5-9-23(22)30(37-2)19-26(25)31(24)39-33/h4-19H,1-3H3
InChIKeyDEZYVLQZVGRISX-UHFFFAOYSA-N
MW520.56 g/mol
LogP7.29
Rot. Bonds5

About methyl 3-(2-fluorophenyl)-6-methoxy-3-(4-methoxyphenyl)naphtho[1,2-h]chromene-12-carboxylate

methyl 3-(2-fluorophenyl)-6-methoxy-3-(4-methoxyphenyl)naphtho[1,2-h]chromene-12-carboxylate (PubChem CID 22412486) has the molecular formula C33H25FO5 and a molecular weight of 520.56 g/mol. Its IUPAC name is methyl 3-(2-fluorophenyl)-6-methoxy-3-(4-methoxyphenyl)naphtho[1,2-h]chromene-12-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-fluorophenyl)-6-methoxy-3-(4-methoxyphenyl)naphtho[1,2-h]chromene-12-carboxylate
PubChem CID22412486
Molecular FormulaC33H25FO5
Molecular Weight520.56 g/mol
Exact Mass520.17
IUPAC Namemethyl 3-(2-fluorophenyl)-6-methoxy-3-(4-methoxyphenyl)naphtho[1,2-h]chromene-12-carboxylate
SMILESCOC(=O)c1cc2c(cc(OC)c3ccccc32)c2c1C=CC(c1ccc(OC)cc1)(c1ccccc1F)O2
InChIInChI=1S/C33H25FO5/c1-36-21-14-12-20(13-15-21)33(28-10-6-7-11-29(28)34)17-16-24-27(32(35)38-3)18-25-22-8-4-5-9-23(22)30(37-2)19-26(25)31(24)39-33/h4-19H,1-3H3
InChIKeyDEZYVLQZVGRISX-UHFFFAOYSA-N
XLogP7.29
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-fluorophenyl)-6-methoxy-3-(4-methoxyphenyl)naphtho[1,2-h]chromene-12-carboxylate?
The IUPAC name of methyl 3-(2-fluorophenyl)-6-methoxy-3-(4-methoxyphenyl)naphtho[1,2-h]chromene-12-carboxylate (CID 22412486) is methyl 3-(2-fluorophenyl)-6-methoxy-3-(4-methoxyphenyl)naphtho[1,2-h]chromene-12-carboxylate.
What is the SMILES notation for methyl 3-(2-fluorophenyl)-6-methoxy-3-(4-methoxyphenyl)naphtho[1,2-h]chromene-12-carboxylate?
The canonical SMILES for methyl 3-(2-fluorophenyl)-6-methoxy-3-(4-methoxyphenyl)naphtho[1,2-h]chromene-12-carboxylate is COC(=O)c1cc2c(cc(OC)c3ccccc32)c2c1C=CC(c1ccc(OC)cc1)(c1ccccc1F)O2.
What is the InChIKey of methyl 3-(2-fluorophenyl)-6-methoxy-3-(4-methoxyphenyl)naphtho[1,2-h]chromene-12-carboxylate?
The InChIKey is DEZYVLQZVGRISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25FO5/c1-36-21-14-12-20(13-15-21)33(28-10-6-7-11-29(28)34)17-16-24-27(32(35)38-3)18-25-22-8-4-5-9-23(22)30(37-2)19-26(25)31(24)39-33/h4-19H,1-3H3.
What are the key properties of methyl 3-(2-fluorophenyl)-6-methoxy-3-(4-methoxyphenyl)naphtho[1,2-h]chromene-12-carboxylate?
methyl 3-(2-fluorophenyl)-6-methoxy-3-(4-methoxyphenyl)naphtho[1,2-h]chromene-12-carboxylate has a molecular weight of 520.56 g/mol, XLogP of 7.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-fluorophenyl)-6-methoxy-3-(4-methoxyphenyl)naphtho[1,2-h]chromene-12-carboxylate is sourced from PubChem (CID 22412486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).