2-[4-[N'-(3,4-dimethoxybenzoyl)carbamimidoyl]anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetic acid

C28H30FN3O8 — CID 18551843

IUPAC2-[4-[N'-(3,4-dimethoxybenzoyl)carbamimidoyl]anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetic acid
SMILESCCOc1cc(C(Nc2ccc(/C(N)=N/C(=O)c3ccc(OC)c(OC)c3)cc2)C(=O)O)c(F)cc1OCCO
InChIInChI=1S/C28H30FN3O8/c1-4-39-23-14-19(20(29)15-24(23)40-12-11-33)25(28(35)36)31-18-8-5-16(6-9-18)26(30)32-27(34)17-7-10-21(37-2)22(13-17)38-3/h5-10,13-15,25,31,33H,4,11-12H2,1-3H3,(H,35,36)(H2,30,32,34)
InChIKeyPMJOCYWBFRZAIG-UHFFFAOYSA-N
MW555.56 g/mol
LogP3.40
Rot. Bonds13

About 2-[4-[N'-(3,4-dimethoxybenzoyl)carbamimidoyl]anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetic acid

2-[4-[N'-(3,4-dimethoxybenzoyl)carbamimidoyl]anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetic acid (PubChem CID 18551843) has the molecular formula C28H30FN3O8 and a molecular weight of 555.56 g/mol. Its IUPAC name is 2-[4-[N'-(3,4-dimethoxybenzoyl)carbamimidoyl]anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[N'-(3,4-dimethoxybenzoyl)carbamimidoyl]anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetic acid
PubChem CID18551843
Molecular FormulaC28H30FN3O8
Molecular Weight555.56 g/mol
Exact Mass555.20
IUPAC Name2-[4-[N'-(3,4-dimethoxybenzoyl)carbamimidoyl]anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetic acid
SMILESCCOc1cc(C(Nc2ccc(/C(N)=N/C(=O)c3ccc(OC)c(OC)c3)cc2)C(=O)O)c(F)cc1OCCO
InChIInChI=1S/C28H30FN3O8/c1-4-39-23-14-19(20(29)15-24(23)40-12-11-33)25(28(35)36)31-18-8-5-16(6-9-18)26(30)32-27(34)17-7-10-21(37-2)22(13-17)38-3/h5-10,13-15,25,31,33H,4,11-12H2,1-3H3,(H,35,36)(H2,30,32,34)
InChIKeyPMJOCYWBFRZAIG-UHFFFAOYSA-N
XLogP3.40
TPSA161.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.56
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[N'-(3,4-dimethoxybenzoyl)carbamimidoyl]anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetic acid?
The IUPAC name of 2-[4-[N'-(3,4-dimethoxybenzoyl)carbamimidoyl]anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetic acid (CID 18551843) is 2-[4-[N'-(3,4-dimethoxybenzoyl)carbamimidoyl]anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[4-[N'-(3,4-dimethoxybenzoyl)carbamimidoyl]anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetic acid?
The canonical SMILES for 2-[4-[N'-(3,4-dimethoxybenzoyl)carbamimidoyl]anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetic acid is CCOc1cc(C(Nc2ccc(/C(N)=N/C(=O)c3ccc(OC)c(OC)c3)cc2)C(=O)O)c(F)cc1OCCO.
What is the InChIKey of 2-[4-[N'-(3,4-dimethoxybenzoyl)carbamimidoyl]anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetic acid?
The InChIKey is PMJOCYWBFRZAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O8/c1-4-39-23-14-19(20(29)15-24(23)40-12-11-33)25(28(35)36)31-18-8-5-16(6-9-18)26(30)32-27(34)17-7-10-21(37-2)22(13-17)38-3/h5-10,13-15,25,31,33H,4,11-12H2,1-3H3,(H,35,36)(H2,30,32,34).
What are the key properties of 2-[4-[N'-(3,4-dimethoxybenzoyl)carbamimidoyl]anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetic acid?
2-[4-[N'-(3,4-dimethoxybenzoyl)carbamimidoyl]anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetic acid has a molecular weight of 555.56 g/mol, XLogP of 3.40, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N'-(3,4-dimethoxybenzoyl)carbamimidoyl]anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetic acid is sourced from PubChem (CID 18551843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).