4-[[2-[3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-3-hydroxybutanoic acid

C30H32N2O7 — CID 59634058

IUPAC4-[[2-[3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-3-hydroxybutanoic acid
SMILESCOc1cc(C2CN(C(=O)c3cc(OCC(O)CC(=O)O)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIInChI=1S/C30H32N2O7/c1-37-28-12-22(8-9-27(28)39-17-19-2-4-20(5-3-19)21-6-7-21)23-15-32(16-23)30(36)26-14-25(10-11-31-26)38-18-24(33)13-29(34)35/h2-5,8-12,14,21,23-24,33H,6-7,13,15-18H2,1H3,(H,34,35)
InChIKeyPWUQJJYWCHXXCI-UHFFFAOYSA-N
MW532.59 g/mol
LogP4.00
Rot. Bonds12

About 4-[[2-[3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-3-hydroxybutanoic acid

4-[[2-[3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-3-hydroxybutanoic acid (PubChem CID 59634058) has the molecular formula C30H32N2O7 and a molecular weight of 532.59 g/mol. Its IUPAC name is 4-[[2-[3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[[2-[3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-3-hydroxybutanoic acid
PubChem CID59634058
Molecular FormulaC30H32N2O7
Molecular Weight532.59 g/mol
Exact Mass532.22
IUPAC Name4-[[2-[3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-3-hydroxybutanoic acid
SMILESCOc1cc(C2CN(C(=O)c3cc(OCC(O)CC(=O)O)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIInChI=1S/C30H32N2O7/c1-37-28-12-22(8-9-27(28)39-17-19-2-4-20(5-3-19)21-6-7-21)23-15-32(16-23)30(36)26-14-25(10-11-31-26)38-18-24(33)13-29(34)35/h2-5,8-12,14,21,23-24,33H,6-7,13,15-18H2,1H3,(H,34,35)
InChIKeyPWUQJJYWCHXXCI-UHFFFAOYSA-N
XLogP4.00
TPSA118.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-3-hydroxybutanoic acid?
The IUPAC name of 4-[[2-[3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-3-hydroxybutanoic acid (CID 59634058) is 4-[[2-[3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[[2-[3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[[2-[3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-3-hydroxybutanoic acid is COc1cc(C2CN(C(=O)c3cc(OCC(O)CC(=O)O)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1.
What is the InChIKey of 4-[[2-[3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-3-hydroxybutanoic acid?
The InChIKey is PWUQJJYWCHXXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O7/c1-37-28-12-22(8-9-27(28)39-17-19-2-4-20(5-3-19)21-6-7-21)23-15-32(16-23)30(36)26-14-25(10-11-31-26)38-18-24(33)13-29(34)35/h2-5,8-12,14,21,23-24,33H,6-7,13,15-18H2,1H3,(H,34,35).
What are the key properties of 4-[[2-[3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-3-hydroxybutanoic acid?
4-[[2-[3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-3-hydroxybutanoic acid has a molecular weight of 532.59 g/mol, XLogP of 4.00, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-3-hydroxybutanoic acid is sourced from PubChem (CID 59634058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).