2-[[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]methylidene]butanoic acid

C23H20ClNO4 — CID 67327637

IUPAC2-[[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]methylidene]butanoic acid
SMILESCCC(=Cc1ccc(Oc2ccc(OCc3ccccc3Cl)cn2)cc1)C(=O)O
InChIInChI=1S/C23H20ClNO4/c1-2-17(23(26)27)13-16-7-9-19(10-8-16)29-22-12-11-20(14-25-22)28-15-18-5-3-4-6-21(18)24/h3-14H,2,15H2,1H3,(H,26,27)
InChIKeyNRVHAGNXRBSYFG-UHFFFAOYSA-N
MW409.87 g/mol
LogP5.98
Rot. Bonds8

About 2-[[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]methylidene]butanoic acid

2-[[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]methylidene]butanoic acid (PubChem CID 67327637) has the molecular formula C23H20ClNO4 and a molecular weight of 409.87 g/mol. Its IUPAC name is 2-[[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]methylidene]butanoic acid.

Molecular Properties

Compound Name2-[[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]methylidene]butanoic acid
PubChem CID67327637
Molecular FormulaC23H20ClNO4
Molecular Weight409.87 g/mol
Exact Mass409.11
IUPAC Name2-[[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]methylidene]butanoic acid
SMILESCCC(=Cc1ccc(Oc2ccc(OCc3ccccc3Cl)cn2)cc1)C(=O)O
InChIInChI=1S/C23H20ClNO4/c1-2-17(23(26)27)13-16-7-9-19(10-8-16)29-22-12-11-20(14-25-22)28-15-18-5-3-4-6-21(18)24/h3-14H,2,15H2,1H3,(H,26,27)
InChIKeyNRVHAGNXRBSYFG-UHFFFAOYSA-N
XLogP5.98
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.87
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]prop-2-enoic acid
CID 123253497
2-(2-chlorophenoxy)-5-[(2-chlorophenyl)methoxy]pyridine
CID 141305144
ethyl propanoate;4-[(5-phenylmethoxy-2-pyridinyl)oxy]phenol
CID 167499413
2-benzamido-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768923
(Z)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706341
ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684542
methyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 17245052
2-(2-chlorophenyl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3434327
1,4-bis[(2-chlorophenyl)methoxy]benzene
CID 18515510
2-(benzenesulfonyl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4994389
3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 3766496
(Z)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 44784692

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]methylidene]butanoic acid?
The IUPAC name of 2-[[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]methylidene]butanoic acid (CID 67327637) is 2-[[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]methylidene]butanoic acid.
What is the SMILES notation for 2-[[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]methylidene]butanoic acid?
The canonical SMILES for 2-[[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]methylidene]butanoic acid is CCC(=Cc1ccc(Oc2ccc(OCc3ccccc3Cl)cn2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]methylidene]butanoic acid?
The InChIKey is NRVHAGNXRBSYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO4/c1-2-17(23(26)27)13-16-7-9-19(10-8-16)29-22-12-11-20(14-25-22)28-15-18-5-3-4-6-21(18)24/h3-14H,2,15H2,1H3,(H,26,27).
What are the key properties of 2-[[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]methylidene]butanoic acid?
2-[[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]methylidene]butanoic acid has a molecular weight of 409.87 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]methylidene]butanoic acid is sourced from PubChem (CID 67327637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).