3-(carboxymethoxy)-4-[(E)-3-[3-[4-(4-chlorophenoxy)butoxy]phenyl]prop-2-enoyl]benzoic acid

C28H25ClO8 — CID 71652746

IUPAC3-(carboxymethoxy)-4-[(E)-3-[3-[4-(4-chlorophenoxy)butoxy]phenyl]prop-2-enoyl]benzoic acid
SMILESO=C(O)COc1cc(C(=O)O)ccc1C(=O)/C=C/c1cccc(OCCCCOc2ccc(Cl)cc2)c1
InChIInChI=1S/C28H25ClO8/c29-21-8-10-22(11-9-21)35-14-1-2-15-36-23-5-3-4-19(16-23)6-13-25(30)24-12-7-20(28(33)34)17-26(24)37-18-27(31)32/h3-13,16-17H,1-2,14-15,18H2,(H,31,32)(H,33,34)/b13-6+
InChIKeyAHFBRGXHFWOHCD-AWNIVKPZSA-N
MW524.95 g/mol
LogP5.64
Rot. Bonds14

About 3-(carboxymethoxy)-4-[(E)-3-[3-[4-(4-chlorophenoxy)butoxy]phenyl]prop-2-enoyl]benzoic acid

3-(carboxymethoxy)-4-[(E)-3-[3-[4-(4-chlorophenoxy)butoxy]phenyl]prop-2-enoyl]benzoic acid (PubChem CID 71652746) has the molecular formula C28H25ClO8 and a molecular weight of 524.95 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-[(E)-3-[3-[4-(4-chlorophenoxy)butoxy]phenyl]prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-[(E)-3-[3-[4-(4-chlorophenoxy)butoxy]phenyl]prop-2-enoyl]benzoic acid
PubChem CID71652746
Molecular FormulaC28H25ClO8
Molecular Weight524.95 g/mol
Exact Mass524.12
IUPAC Name3-(carboxymethoxy)-4-[(E)-3-[3-[4-(4-chlorophenoxy)butoxy]phenyl]prop-2-enoyl]benzoic acid
SMILESO=C(O)COc1cc(C(=O)O)ccc1C(=O)/C=C/c1cccc(OCCCCOc2ccc(Cl)cc2)c1
InChIInChI=1S/C28H25ClO8/c29-21-8-10-22(11-9-21)35-14-1-2-15-36-23-5-3-4-19(16-23)6-13-25(30)24-12-7-20(28(33)34)17-26(24)37-18-27(31)32/h3-13,16-17H,1-2,14-15,18H2,(H,31,32)(H,33,34)/b13-6+
InChIKeyAHFBRGXHFWOHCD-AWNIVKPZSA-N
XLogP5.64
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.95
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-[(E)-3-[3-[4-(4-chlorophenoxy)butoxy]phenyl]prop-2-enoyl]benzoic acid?
The IUPAC name of 3-(carboxymethoxy)-4-[(E)-3-[3-[4-(4-chlorophenoxy)butoxy]phenyl]prop-2-enoyl]benzoic acid (CID 71652746) is 3-(carboxymethoxy)-4-[(E)-3-[3-[4-(4-chlorophenoxy)butoxy]phenyl]prop-2-enoyl]benzoic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-[(E)-3-[3-[4-(4-chlorophenoxy)butoxy]phenyl]prop-2-enoyl]benzoic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-[(E)-3-[3-[4-(4-chlorophenoxy)butoxy]phenyl]prop-2-enoyl]benzoic acid is O=C(O)COc1cc(C(=O)O)ccc1C(=O)/C=C/c1cccc(OCCCCOc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-(carboxymethoxy)-4-[(E)-3-[3-[4-(4-chlorophenoxy)butoxy]phenyl]prop-2-enoyl]benzoic acid?
The InChIKey is AHFBRGXHFWOHCD-AWNIVKPZSA-N. The full InChI is InChI=1S/C28H25ClO8/c29-21-8-10-22(11-9-21)35-14-1-2-15-36-23-5-3-4-19(16-23)6-13-25(30)24-12-7-20(28(33)34)17-26(24)37-18-27(31)32/h3-13,16-17H,1-2,14-15,18H2,(H,31,32)(H,33,34)/b13-6+.
What are the key properties of 3-(carboxymethoxy)-4-[(E)-3-[3-[4-(4-chlorophenoxy)butoxy]phenyl]prop-2-enoyl]benzoic acid?
3-(carboxymethoxy)-4-[(E)-3-[3-[4-(4-chlorophenoxy)butoxy]phenyl]prop-2-enoyl]benzoic acid has a molecular weight of 524.95 g/mol, XLogP of 5.64, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-[(E)-3-[3-[4-(4-chlorophenoxy)butoxy]phenyl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 71652746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).