2-[[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid

C35H31Cl6F2N3O7 — CID 87883377

IUPAC2-[[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid
SMILESCCNc1cc(Cl)cc(COc2c(Cl)cc(C(=O)NCC(=O)O)cc2Cl)c1F.CCNc1cc(Cl)cc(COc2c(Cl)cc(CC(=O)O)cc2Cl)c1F
InChIInChI=1S/C18H16Cl3FN2O4.C17H15Cl3FNO3/c1-2-23-14-6-11(19)3-10(16(14)22)8-28-17-12(20)4-9(5-13(17)21)18(27)24-7-15(25)26;1-2-22-14-7-11(18)6-10(16(14)21)8-25-17-12(19)3-9(4-13(17)20)5-15(23)24/h3-6,23H,2,7-8H2,1H3,(H,24,27)(H,25,26);3-4,6-7,22H,2,5,8H2,1H3,(H,23,24)
InChIKeyNZLPNSFRSQZCRD-UHFFFAOYSA-N
MW856.36 g/mol
LogP10.03
Rot. Bonds15

About 2-[[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid

2-[[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid (PubChem CID 87883377) has the molecular formula C35H31Cl6F2N3O7 and a molecular weight of 856.36 g/mol. Its IUPAC name is 2-[[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid
PubChem CID87883377
Molecular FormulaC35H31Cl6F2N3O7
Molecular Weight856.36 g/mol
Exact Mass853.03
IUPAC Name2-[[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid
SMILESCCNc1cc(Cl)cc(COc2c(Cl)cc(C(=O)NCC(=O)O)cc2Cl)c1F.CCNc1cc(Cl)cc(COc2c(Cl)cc(CC(=O)O)cc2Cl)c1F
InChIInChI=1S/C18H16Cl3FN2O4.C17H15Cl3FNO3/c1-2-23-14-6-11(19)3-10(16(14)22)8-28-17-12(20)4-9(5-13(17)21)18(27)24-7-15(25)26;1-2-22-14-7-11(18)6-10(16(14)21)8-25-17-12(19)3-9(4-13(17)20)5-15(23)24/h3-6,23H,2,7-8H2,1H3,(H,24,27)(H,25,26);3-4,6-7,22H,2,5,8H2,1H3,(H,23,24)
InChIKeyNZLPNSFRSQZCRD-UHFFFAOYSA-N
XLogP10.03
TPSA146.22 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.36
LogP ≤ 510.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid (CID 87883377) is 2-[[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid is CCNc1cc(Cl)cc(COc2c(Cl)cc(C(=O)NCC(=O)O)cc2Cl)c1F.CCNc1cc(Cl)cc(COc2c(Cl)cc(CC(=O)O)cc2Cl)c1F.
What is the InChIKey of 2-[[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid?
The InChIKey is NZLPNSFRSQZCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3FN2O4.C17H15Cl3FNO3/c1-2-23-14-6-11(19)3-10(16(14)22)8-28-17-12(20)4-9(5-13(17)21)18(27)24-7-15(25)26;1-2-22-14-7-11(18)6-10(16(14)21)8-25-17-12(19)3-9(4-13(17)20)5-15(23)24/h3-6,23H,2,7-8H2,1H3,(H,24,27)(H,25,26);3-4,6-7,22H,2,5,8H2,1H3,(H,23,24).
What are the key properties of 2-[[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid?
2-[[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid has a molecular weight of 856.36 g/mol, XLogP of 10.03, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 87883377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).