2-[[1-ethoxy-7-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid

C30H27FN2O8 — CID 163321769

IUPAC2-[[1-ethoxy-7-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESCCOc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3c(C)cc(C(=O)c4cc(F)cc(OC)c4)cc3C)cc12
InChIInChI=1S/C30H27FN2O8/c1-5-40-30-23-13-20(6-7-22(23)27(37)25(33-30)29(38)32-14-24(34)35)41-28-15(2)8-17(9-16(28)3)26(36)18-10-19(31)12-21(11-18)39-4/h6-13,37H,5,14H2,1-4H3,(H,32,38)(H,34,35)
InChIKeyDLRMKPITDQZMBN-UHFFFAOYSA-N
MW562.55 g/mol
LogP4.94
Rot. Bonds10

About 2-[[1-ethoxy-7-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid

2-[[1-ethoxy-7-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 163321769) has the molecular formula C30H27FN2O8 and a molecular weight of 562.55 g/mol. Its IUPAC name is 2-[[1-ethoxy-7-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-ethoxy-7-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
PubChem CID163321769
Molecular FormulaC30H27FN2O8
Molecular Weight562.55 g/mol
Exact Mass562.18
IUPAC Name2-[[1-ethoxy-7-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESCCOc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3c(C)cc(C(=O)c4cc(F)cc(OC)c4)cc3C)cc12
InChIInChI=1S/C30H27FN2O8/c1-5-40-30-23-13-20(6-7-22(23)27(37)25(33-30)29(38)32-14-24(34)35)41-28-15(2)8-17(9-16(28)3)26(36)18-10-19(31)12-21(11-18)39-4/h6-13,37H,5,14H2,1-4H3,(H,32,38)(H,34,35)
InChIKeyDLRMKPITDQZMBN-UHFFFAOYSA-N
XLogP4.94
TPSA144.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.55
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-ethoxy-7-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-ethoxy-7-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid (CID 163321769) is 2-[[1-ethoxy-7-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-ethoxy-7-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-ethoxy-7-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid is CCOc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3c(C)cc(C(=O)c4cc(F)cc(OC)c4)cc3C)cc12.
What is the InChIKey of 2-[[1-ethoxy-7-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is DLRMKPITDQZMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN2O8/c1-5-40-30-23-13-20(6-7-22(23)27(37)25(33-30)29(38)32-14-24(34)35)41-28-15(2)8-17(9-16(28)3)26(36)18-10-19(31)12-21(11-18)39-4/h6-13,37H,5,14H2,1-4H3,(H,32,38)(H,34,35).
What are the key properties of 2-[[1-ethoxy-7-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
2-[[1-ethoxy-7-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 562.55 g/mol, XLogP of 4.94, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-ethoxy-7-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 163321769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).