methyl (E)-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]but-2-enoate

C27H25FO4 — CID 90372585

IUPACmethyl (E)-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1ccc2c(c1)OC(c1ccc(-c3cc(OC)ccc3F)cc1)CC2
InChIInChI=1S/C27H25FO4/c1-17(14-27(29)31-3)21-9-8-20-10-13-25(32-26(20)15-21)19-6-4-18(5-7-19)23-16-22(30-2)11-12-24(23)28/h4-9,11-12,14-16,25H,10,13H2,1-3H3/b17-14+
InChIKeyZMJCXMZZERIFQK-SAPNQHFASA-N
MW432.49 g/mol
LogP6.14
Rot. Bonds5

About methyl (E)-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]but-2-enoate

methyl (E)-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]but-2-enoate (PubChem CID 90372585) has the molecular formula C27H25FO4 and a molecular weight of 432.49 g/mol. Its IUPAC name is methyl (E)-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]but-2-enoate
PubChem CID90372585
Molecular FormulaC27H25FO4
Molecular Weight432.49 g/mol
Exact Mass432.17
IUPAC Namemethyl (E)-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1ccc2c(c1)OC(c1ccc(-c3cc(OC)ccc3F)cc1)CC2
InChIInChI=1S/C27H25FO4/c1-17(14-27(29)31-3)21-9-8-20-10-13-25(32-26(20)15-21)19-6-4-18(5-7-19)23-16-22(30-2)11-12-24(23)28/h4-9,11-12,14-16,25H,10,13H2,1-3H3/b17-14+
InChIKeyZMJCXMZZERIFQK-SAPNQHFASA-N
XLogP6.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.49
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]but-2-enoate?
The IUPAC name of methyl (E)-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]but-2-enoate (CID 90372585) is methyl (E)-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]but-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]but-2-enoate is COC(=O)/C=C(\C)c1ccc2c(c1)OC(c1ccc(-c3cc(OC)ccc3F)cc1)CC2.
What is the InChIKey of methyl (E)-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]but-2-enoate?
The InChIKey is ZMJCXMZZERIFQK-SAPNQHFASA-N. The full InChI is InChI=1S/C27H25FO4/c1-17(14-27(29)31-3)21-9-8-20-10-13-25(32-26(20)15-21)19-6-4-18(5-7-19)23-16-22(30-2)11-12-24(23)28/h4-9,11-12,14-16,25H,10,13H2,1-3H3/b17-14+.
What are the key properties of methyl (E)-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]but-2-enoate?
methyl (E)-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]but-2-enoate has a molecular weight of 432.49 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]but-2-enoate is sourced from PubChem (CID 90372585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).