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

C29H25FN2O7 — CID 174353456

IUPAC2-[[1-ethoxy-7-[4-(3-fluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESCCOc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3c(C)cc(C(=O)c4cccc(F)c4)cc3C)cc12
InChIInChI=1S/C29H25FN2O7/c1-4-38-29-22-13-20(8-9-21(22)26(36)24(32-29)28(37)31-14-23(33)34)39-27-15(2)10-18(11-16(27)3)25(35)17-6-5-7-19(30)12-17/h5-13,36H,4,14H2,1-3H3,(H,31,37)(H,33,34)
InChIKeyXRVJOTIXJQJRQK-UHFFFAOYSA-N
MW532.52 g/mol
LogP4.93
Rot. Bonds9

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

2-[[1-ethoxy-7-[4-(3-fluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 174353456) has the molecular formula C29H25FN2O7 and a molecular weight of 532.52 g/mol. Its IUPAC name is 2-[[1-ethoxy-7-[4-(3-fluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-ethoxy-7-[4-(3-fluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
PubChem CID174353456
Molecular FormulaC29H25FN2O7
Molecular Weight532.52 g/mol
Exact Mass532.16
IUPAC Name2-[[1-ethoxy-7-[4-(3-fluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESCCOc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3c(C)cc(C(=O)c4cccc(F)c4)cc3C)cc12
InChIInChI=1S/C29H25FN2O7/c1-4-38-29-22-13-20(8-9-21(22)26(36)24(32-29)28(37)31-14-23(33)34)39-27-15(2)10-18(11-16(27)3)25(35)17-6-5-7-19(30)12-17/h5-13,36H,4,14H2,1-3H3,(H,31,37)(H,33,34)
InChIKeyXRVJOTIXJQJRQK-UHFFFAOYSA-N
XLogP4.93
TPSA135.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.52
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-ethoxy-7-[4-(3-fluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-ethoxy-7-[4-(3-fluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid (CID 174353456) is 2-[[1-ethoxy-7-[4-(3-fluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-ethoxy-7-[4-(3-fluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-ethoxy-7-[4-(3-fluorobenzoyl)-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)c4cccc(F)c4)cc3C)cc12.
What is the InChIKey of 2-[[1-ethoxy-7-[4-(3-fluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is XRVJOTIXJQJRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O7/c1-4-38-29-22-13-20(8-9-21(22)26(36)24(32-29)28(37)31-14-23(33)34)39-27-15(2)10-18(11-16(27)3)25(35)17-6-5-7-19(30)12-17/h5-13,36H,4,14H2,1-3H3,(H,31,37)(H,33,34).
What are the key properties of 2-[[1-ethoxy-7-[4-(3-fluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
2-[[1-ethoxy-7-[4-(3-fluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 532.52 g/mol, XLogP of 4.93, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-ethoxy-7-[4-(3-fluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 174353456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).