ethyl N-[1-[4-cyano-2-fluoro-5-(6-methoxynaphthalen-2-yl)oxyphenyl]-2,5-dioxopyrrol-3-yl]carbamate

C25H18FN3O6 — CID 21360486

IUPACethyl N-[1-[4-cyano-2-fluoro-5-(6-methoxynaphthalen-2-yl)oxyphenyl]-2,5-dioxopyrrol-3-yl]carbamate
SMILESCCOC(=O)NC1=CC(=O)N(c2cc(Oc3ccc4cc(OC)ccc4c3)c(C#N)cc2F)C1=O
InChIInChI=1S/C25H18FN3O6/c1-3-34-25(32)28-20-11-23(30)29(24(20)31)21-12-22(16(13-27)10-19(21)26)35-18-7-5-14-8-17(33-2)6-4-15(14)9-18/h4-12H,3H2,1-2H3,(H,28,32)
InChIKeyDWJWBRLZQMFGDU-UHFFFAOYSA-N
MW475.43 g/mol
LogP4.15
Rot. Bonds6

About ethyl N-[1-[4-cyano-2-fluoro-5-(6-methoxynaphthalen-2-yl)oxyphenyl]-2,5-dioxopyrrol-3-yl]carbamate

ethyl N-[1-[4-cyano-2-fluoro-5-(6-methoxynaphthalen-2-yl)oxyphenyl]-2,5-dioxopyrrol-3-yl]carbamate (PubChem CID 21360486) has the molecular formula C25H18FN3O6 and a molecular weight of 475.43 g/mol. Its IUPAC name is ethyl N-[1-[4-cyano-2-fluoro-5-(6-methoxynaphthalen-2-yl)oxyphenyl]-2,5-dioxopyrrol-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[4-cyano-2-fluoro-5-(6-methoxynaphthalen-2-yl)oxyphenyl]-2,5-dioxopyrrol-3-yl]carbamate
PubChem CID21360486
Molecular FormulaC25H18FN3O6
Molecular Weight475.43 g/mol
Exact Mass475.12
IUPAC Nameethyl N-[1-[4-cyano-2-fluoro-5-(6-methoxynaphthalen-2-yl)oxyphenyl]-2,5-dioxopyrrol-3-yl]carbamate
SMILESCCOC(=O)NC1=CC(=O)N(c2cc(Oc3ccc4cc(OC)ccc4c3)c(C#N)cc2F)C1=O
InChIInChI=1S/C25H18FN3O6/c1-3-34-25(32)28-20-11-23(30)29(24(20)31)21-12-22(16(13-27)10-19(21)26)35-18-7-5-14-8-17(33-2)6-4-15(14)9-18/h4-12H,3H2,1-2H3,(H,28,32)
InChIKeyDWJWBRLZQMFGDU-UHFFFAOYSA-N
XLogP4.15
TPSA117.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[4-cyano-2-fluoro-5-(4-methoxyphenoxy)phenyl]carbamate
CID 22642510
1-[4-cyano-2-fluoro-5-(6-methoxynaphthalen-2-yl)oxyphenyl]-3-methyl-2,6-dioxopyrimidine-4-carboxamide
CID 22991867
3-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;methyl N-[1-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,5-dioxopyrrol-3-yl]carbamate
CID 158260325
ethyl 2-[7-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]naphthalen-2-yl]oxypropanoate
CID 15477574
4-methoxy-2-naphthalen-2-yloxybenzonitrile
CID 81297139
ethyl N-(2,4-dimethoxyphenyl)carbamate
CID 2741048
ethyl 2-(2-cyano-5-methoxyanilino)acetate
CID 81299411
methyl 2-[4-[2-cyano-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenoxy]acetate
CID 23523829
ethyl N-[(E)-2-(6-methoxynaphthalen-2-yl)prop-1-enyl]carbamate
CID 10424062
ethyl N-[3-[(2-fluoro-4-methoxybenzoyl)amino]-2-methylphenyl]carbamate
CID 87043158
ethyl N-(5-cyano-3-fluoro-2-methylphenyl)carbamate
CID 61061573
4-chloro-N-(2-cyano-5-methoxyphenyl)benzamide
CID 134868595

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[4-cyano-2-fluoro-5-(6-methoxynaphthalen-2-yl)oxyphenyl]-2,5-dioxopyrrol-3-yl]carbamate?
The IUPAC name of ethyl N-[1-[4-cyano-2-fluoro-5-(6-methoxynaphthalen-2-yl)oxyphenyl]-2,5-dioxopyrrol-3-yl]carbamate (CID 21360486) is ethyl N-[1-[4-cyano-2-fluoro-5-(6-methoxynaphthalen-2-yl)oxyphenyl]-2,5-dioxopyrrol-3-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[4-cyano-2-fluoro-5-(6-methoxynaphthalen-2-yl)oxyphenyl]-2,5-dioxopyrrol-3-yl]carbamate?
The canonical SMILES for ethyl N-[1-[4-cyano-2-fluoro-5-(6-methoxynaphthalen-2-yl)oxyphenyl]-2,5-dioxopyrrol-3-yl]carbamate is CCOC(=O)NC1=CC(=O)N(c2cc(Oc3ccc4cc(OC)ccc4c3)c(C#N)cc2F)C1=O.
What is the InChIKey of ethyl N-[1-[4-cyano-2-fluoro-5-(6-methoxynaphthalen-2-yl)oxyphenyl]-2,5-dioxopyrrol-3-yl]carbamate?
The InChIKey is DWJWBRLZQMFGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O6/c1-3-34-25(32)28-20-11-23(30)29(24(20)31)21-12-22(16(13-27)10-19(21)26)35-18-7-5-14-8-17(33-2)6-4-15(14)9-18/h4-12H,3H2,1-2H3,(H,28,32).
What are the key properties of ethyl N-[1-[4-cyano-2-fluoro-5-(6-methoxynaphthalen-2-yl)oxyphenyl]-2,5-dioxopyrrol-3-yl]carbamate?
ethyl N-[1-[4-cyano-2-fluoro-5-(6-methoxynaphthalen-2-yl)oxyphenyl]-2,5-dioxopyrrol-3-yl]carbamate has a molecular weight of 475.43 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[4-cyano-2-fluoro-5-(6-methoxynaphthalen-2-yl)oxyphenyl]-2,5-dioxopyrrol-3-yl]carbamate is sourced from PubChem (CID 21360486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).