[2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate

C34H25Cl2FN2O5 — CID 19127680

IUPAC[2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESCCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)/C=C/c4ccc(Cl)cc4Cl)ccc32)ccc1OCc1ccccc1F
InChIInChI=1S/C34H25Cl2FN2O5/c1-2-41-31-15-21(8-13-29(31)42-19-22-5-3-4-6-28(22)37)33-25-12-11-24(17-30(25)44-34(39)26(33)18-38)43-32(40)14-9-20-7-10-23(35)16-27(20)36/h3-17,33H,2,19,39H2,1H3/b14-9+
InChIKeyFSCSYFGDEFYIKH-NTEUORMPSA-N
MW631.49 g/mol
LogP7.95
Rot. Bonds9

About [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate

[2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (PubChem CID 19127680) has the molecular formula C34H25Cl2FN2O5 and a molecular weight of 631.49 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
PubChem CID19127680
Molecular FormulaC34H25Cl2FN2O5
Molecular Weight631.49 g/mol
Exact Mass630.11
IUPAC Name[2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESCCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)/C=C/c4ccc(Cl)cc4Cl)ccc32)ccc1OCc1ccccc1F
InChIInChI=1S/C34H25Cl2FN2O5/c1-2-41-31-15-21(8-13-29(31)42-19-22-5-3-4-6-28(22)37)33-25-12-11-24(17-30(25)44-34(39)26(33)18-38)43-32(40)14-9-20-7-10-23(35)16-27(20)36/h3-17,33H,2,19,39H2,1H3/b14-9+
InChIKeyFSCSYFGDEFYIKH-NTEUORMPSA-N
XLogP7.95
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.49
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenylacetate
CID 19127732
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19127844
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19127253
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-chlorobenzoate
CID 19127504
[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19122962
[2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
CID 19127704
[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 19126401
[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 19122644
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 4-methylbenzoate
CID 19127817
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate
CID 19127535
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,2-diphenylacetate
CID 19127571
[2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate
CID 19130029

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (CID 19127680) is [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)/C=C/c4ccc(Cl)cc4Cl)ccc32)ccc1OCc1ccccc1F.
What is the InChIKey of [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The InChIKey is FSCSYFGDEFYIKH-NTEUORMPSA-N. The full InChI is InChI=1S/C34H25Cl2FN2O5/c1-2-41-31-15-21(8-13-29(31)42-19-22-5-3-4-6-28(22)37)33-25-12-11-24(17-30(25)44-34(39)26(33)18-38)43-32(40)14-9-20-7-10-23(35)16-27(20)36/h3-17,33H,2,19,39H2,1H3/b14-9+.
What are the key properties of [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
[2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate has a molecular weight of 631.49 g/mol, XLogP of 7.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 19127680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).