ethyl 5'-(4-fluoro-3-methoxyphenyl)-4',4'-dimethyl-1-phenylspiro[3H-naphthalene-4,2'-3H-pyrrole]-2-carboxylate

C31H30FNO3 — CID 164675119

IUPACethyl 5'-(4-fluoro-3-methoxyphenyl)-4',4'-dimethyl-1-phenylspiro[3H-naphthalene-4,2'-3H-pyrrole]-2-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccccc2C2(C1)CC(C)(C)C(c1ccc(F)c(OC)c1)=N2
InChIInChI=1S/C31H30FNO3/c1-5-36-29(34)23-18-31(24-14-10-9-13-22(24)27(23)20-11-7-6-8-12-20)19-30(2,3)28(33-31)21-15-16-25(32)26(17-21)35-4/h6-17H,5,18-19H2,1-4H3
InChIKeyJPDGNYYBKSGMLP-UHFFFAOYSA-N
MW483.58 g/mol
LogP6.72
Rot. Bonds5

About ethyl 5'-(4-fluoro-3-methoxyphenyl)-4',4'-dimethyl-1-phenylspiro[3H-naphthalene-4,2'-3H-pyrrole]-2-carboxylate

ethyl 5'-(4-fluoro-3-methoxyphenyl)-4',4'-dimethyl-1-phenylspiro[3H-naphthalene-4,2'-3H-pyrrole]-2-carboxylate (PubChem CID 164675119) has the molecular formula C31H30FNO3 and a molecular weight of 483.58 g/mol. Its IUPAC name is ethyl 5'-(4-fluoro-3-methoxyphenyl)-4',4'-dimethyl-1-phenylspiro[3H-naphthalene-4,2'-3H-pyrrole]-2-carboxylate.

Molecular Properties

Compound Nameethyl 5'-(4-fluoro-3-methoxyphenyl)-4',4'-dimethyl-1-phenylspiro[3H-naphthalene-4,2'-3H-pyrrole]-2-carboxylate
PubChem CID164675119
Molecular FormulaC31H30FNO3
Molecular Weight483.58 g/mol
Exact Mass483.22
IUPAC Nameethyl 5'-(4-fluoro-3-methoxyphenyl)-4',4'-dimethyl-1-phenylspiro[3H-naphthalene-4,2'-3H-pyrrole]-2-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccccc2C2(C1)CC(C)(C)C(c1ccc(F)c(OC)c1)=N2
InChIInChI=1S/C31H30FNO3/c1-5-36-29(34)23-18-31(24-14-10-9-13-22(24)27(23)20-11-7-6-8-12-20)19-30(2,3)28(33-31)21-15-16-25(32)26(17-21)35-4/h6-17H,5,18-19H2,1-4H3
InChIKeyJPDGNYYBKSGMLP-UHFFFAOYSA-N
XLogP6.72
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.58
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5'-(4-fluoro-3-methoxyphenyl)-4',4'-dimethyl-1-phenylspiro[3H-naphthalene-4,2'-3H-pyrrole]-2-carboxylate?
The IUPAC name of ethyl 5'-(4-fluoro-3-methoxyphenyl)-4',4'-dimethyl-1-phenylspiro[3H-naphthalene-4,2'-3H-pyrrole]-2-carboxylate (CID 164675119) is ethyl 5'-(4-fluoro-3-methoxyphenyl)-4',4'-dimethyl-1-phenylspiro[3H-naphthalene-4,2'-3H-pyrrole]-2-carboxylate.
What is the SMILES notation for ethyl 5'-(4-fluoro-3-methoxyphenyl)-4',4'-dimethyl-1-phenylspiro[3H-naphthalene-4,2'-3H-pyrrole]-2-carboxylate?
The canonical SMILES for ethyl 5'-(4-fluoro-3-methoxyphenyl)-4',4'-dimethyl-1-phenylspiro[3H-naphthalene-4,2'-3H-pyrrole]-2-carboxylate is CCOC(=O)C1=C(c2ccccc2)c2ccccc2C2(C1)CC(C)(C)C(c1ccc(F)c(OC)c1)=N2.
What is the InChIKey of ethyl 5'-(4-fluoro-3-methoxyphenyl)-4',4'-dimethyl-1-phenylspiro[3H-naphthalene-4,2'-3H-pyrrole]-2-carboxylate?
The InChIKey is JPDGNYYBKSGMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FNO3/c1-5-36-29(34)23-18-31(24-14-10-9-13-22(24)27(23)20-11-7-6-8-12-20)19-30(2,3)28(33-31)21-15-16-25(32)26(17-21)35-4/h6-17H,5,18-19H2,1-4H3.
What are the key properties of ethyl 5'-(4-fluoro-3-methoxyphenyl)-4',4'-dimethyl-1-phenylspiro[3H-naphthalene-4,2'-3H-pyrrole]-2-carboxylate?
ethyl 5'-(4-fluoro-3-methoxyphenyl)-4',4'-dimethyl-1-phenylspiro[3H-naphthalene-4,2'-3H-pyrrole]-2-carboxylate has a molecular weight of 483.58 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5'-(4-fluoro-3-methoxyphenyl)-4',4'-dimethyl-1-phenylspiro[3H-naphthalene-4,2'-3H-pyrrole]-2-carboxylate is sourced from PubChem (CID 164675119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).