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

C31H30N2O7 — CID 163321767

IUPAC2-[[7-[4-(3,5-dimethylbenzoyl)-2,6-dimethylphenoxy]-1-ethoxy-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESCCOc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3c(C)cc(C(=O)c4cc(C)cc(C)c4)cc3C)cc12
InChIInChI=1S/C31H30N2O7/c1-6-39-31-24-14-22(7-8-23(24)28(37)26(33-31)30(38)32-15-25(34)35)40-29-18(4)12-21(13-19(29)5)27(36)20-10-16(2)9-17(3)11-20/h7-14,37H,6,15H2,1-5H3,(H,32,38)(H,34,35)
InChIKeyUXSXEVSQLAGZML-UHFFFAOYSA-N
MW542.59 g/mol
LogP5.41
Rot. Bonds9

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

2-[[7-[4-(3,5-dimethylbenzoyl)-2,6-dimethylphenoxy]-1-ethoxy-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 163321767) has the molecular formula C31H30N2O7 and a molecular weight of 542.59 g/mol. Its IUPAC name is 2-[[7-[4-(3,5-dimethylbenzoyl)-2,6-dimethylphenoxy]-1-ethoxy-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[7-[4-(3,5-dimethylbenzoyl)-2,6-dimethylphenoxy]-1-ethoxy-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
PubChem CID163321767
Molecular FormulaC31H30N2O7
Molecular Weight542.59 g/mol
Exact Mass542.21
IUPAC Name2-[[7-[4-(3,5-dimethylbenzoyl)-2,6-dimethylphenoxy]-1-ethoxy-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESCCOc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3c(C)cc(C(=O)c4cc(C)cc(C)c4)cc3C)cc12
InChIInChI=1S/C31H30N2O7/c1-6-39-31-24-14-22(7-8-23(24)28(37)26(33-31)30(38)32-15-25(34)35)40-29-18(4)12-21(13-19(29)5)27(36)20-10-16(2)9-17(3)11-20/h7-14,37H,6,15H2,1-5H3,(H,32,38)(H,34,35)
InChIKeyUXSXEVSQLAGZML-UHFFFAOYSA-N
XLogP5.41
TPSA135.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-[4-(3,5-dimethylbenzoyl)-2,6-dimethylphenoxy]-1-ethoxy-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[7-[4-(3,5-dimethylbenzoyl)-2,6-dimethylphenoxy]-1-ethoxy-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid (CID 163321767) is 2-[[7-[4-(3,5-dimethylbenzoyl)-2,6-dimethylphenoxy]-1-ethoxy-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[7-[4-(3,5-dimethylbenzoyl)-2,6-dimethylphenoxy]-1-ethoxy-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[7-[4-(3,5-dimethylbenzoyl)-2,6-dimethylphenoxy]-1-ethoxy-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid is CCOc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3c(C)cc(C(=O)c4cc(C)cc(C)c4)cc3C)cc12.
What is the InChIKey of 2-[[7-[4-(3,5-dimethylbenzoyl)-2,6-dimethylphenoxy]-1-ethoxy-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is UXSXEVSQLAGZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O7/c1-6-39-31-24-14-22(7-8-23(24)28(37)26(33-31)30(38)32-15-25(34)35)40-29-18(4)12-21(13-19(29)5)27(36)20-10-16(2)9-17(3)11-20/h7-14,37H,6,15H2,1-5H3,(H,32,38)(H,34,35).
What are the key properties of 2-[[7-[4-(3,5-dimethylbenzoyl)-2,6-dimethylphenoxy]-1-ethoxy-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
2-[[7-[4-(3,5-dimethylbenzoyl)-2,6-dimethylphenoxy]-1-ethoxy-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 542.59 g/mol, XLogP of 5.41, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[4-(3,5-dimethylbenzoyl)-2,6-dimethylphenoxy]-1-ethoxy-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 163321767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).