2-[4-[5-[2-[4-(carboxymethoxy)-2,3-dichlorobenzoyl]butyl]-3-ethylfuran-2-yl]-2,3-dichlorophenoxy]acetic acid

C27H24Cl4O8 — CID 15110842

IUPAC2-[4-[5-[2-[4-(carboxymethoxy)-2,3-dichlorobenzoyl]butyl]-3-ethylfuran-2-yl]-2,3-dichlorophenoxy]acetic acid
SMILESCCc1cc(CC(CC)C(=O)c2ccc(OCC(=O)O)c(Cl)c2Cl)oc1-c1ccc(OCC(=O)O)c(Cl)c1Cl
InChIInChI=1S/C27H24Cl4O8/c1-3-13(26(36)16-5-7-18(24(30)22(16)28)37-11-20(32)33)9-15-10-14(4-2)27(39-15)17-6-8-19(25(31)23(17)29)38-12-21(34)35/h5-8,10,13H,3-4,9,11-12H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyOAEAUPXDHVEZFH-UHFFFAOYSA-N
MW618.29 g/mol
LogP7.50
Rot. Bonds13

About 2-[4-[5-[2-[4-(carboxymethoxy)-2,3-dichlorobenzoyl]butyl]-3-ethylfuran-2-yl]-2,3-dichlorophenoxy]acetic acid

2-[4-[5-[2-[4-(carboxymethoxy)-2,3-dichlorobenzoyl]butyl]-3-ethylfuran-2-yl]-2,3-dichlorophenoxy]acetic acid (PubChem CID 15110842) has the molecular formula C27H24Cl4O8 and a molecular weight of 618.29 g/mol. Its IUPAC name is 2-[4-[5-[2-[4-(carboxymethoxy)-2,3-dichlorobenzoyl]butyl]-3-ethylfuran-2-yl]-2,3-dichlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[2-[4-(carboxymethoxy)-2,3-dichlorobenzoyl]butyl]-3-ethylfuran-2-yl]-2,3-dichlorophenoxy]acetic acid
PubChem CID15110842
Molecular FormulaC27H24Cl4O8
Molecular Weight618.29 g/mol
Exact Mass616.02
IUPAC Name2-[4-[5-[2-[4-(carboxymethoxy)-2,3-dichlorobenzoyl]butyl]-3-ethylfuran-2-yl]-2,3-dichlorophenoxy]acetic acid
SMILESCCc1cc(CC(CC)C(=O)c2ccc(OCC(=O)O)c(Cl)c2Cl)oc1-c1ccc(OCC(=O)O)c(Cl)c1Cl
InChIInChI=1S/C27H24Cl4O8/c1-3-13(26(36)16-5-7-18(24(30)22(16)28)37-11-20(32)33)9-15-10-14(4-2)27(39-15)17-6-8-19(25(31)23(17)29)38-12-21(34)35/h5-8,10,13H,3-4,9,11-12H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyOAEAUPXDHVEZFH-UHFFFAOYSA-N
XLogP7.50
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.29
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[5-[2-[4-(carboxymethoxy)-2,3-dichlorobenzoyl]butyl]-3-ethylfuran-2-yl]-2,3-dichlorophenoxy]acetic acid with MolForge

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Related Compounds

2-[2,3-dichloro-4-(5-ethoxy-4-ethoxycarbonyl-2-ethyl-5-oxopentanoyl)phenoxy]acetic acid
CID 10766508
2-[2,3-dichloro-4-(3-methylbut-2-enoyl)phenoxy]acetic acid
CID 70453603
2-[2,3-dichloro-4-(5-cyano-3-ethyl-6-methoxy-2-pyridinyl)phenoxy]acetic acid
CID 10762374
2-(2,3-dichloro-4-thiophen-2-ylphenoxy)acetic acid
CID 70446965
2-(2,3-dichloro-4-hydroxyphenoxy)acetic acid
CID 14496899
2-(2,3-dichlorophenoxy)acetic acid;ethanol
CID 174851678
2-[4-(6-bromo-1,2-benzoxazol-3-yl)-2,3-dichlorophenoxy]acetic acid
CID 20533977
2-[2,3-dichloro-4-(5-methyl-3-oxocyclohexen-1-yl)phenoxy]acetic acid
CID 70453710
1-[2,3-dichloro-4-(3-methyl-2-oxobutoxy)phenyl]-2-methylidenebutan-1-one
CID 130432604
2-[2-ethyl-4-(hydroxymethyl)phenoxy]acetic acid
CID 18448337
2-(2-acetyl-5-chlorophenoxy)acetic acid
CID 963906
2-(3-ethyl-2-methylphenoxy)acetic acid
CID 165357581

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[2-[4-(carboxymethoxy)-2,3-dichlorobenzoyl]butyl]-3-ethylfuran-2-yl]-2,3-dichlorophenoxy]acetic acid?
The IUPAC name of 2-[4-[5-[2-[4-(carboxymethoxy)-2,3-dichlorobenzoyl]butyl]-3-ethylfuran-2-yl]-2,3-dichlorophenoxy]acetic acid (CID 15110842) is 2-[4-[5-[2-[4-(carboxymethoxy)-2,3-dichlorobenzoyl]butyl]-3-ethylfuran-2-yl]-2,3-dichlorophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[5-[2-[4-(carboxymethoxy)-2,3-dichlorobenzoyl]butyl]-3-ethylfuran-2-yl]-2,3-dichlorophenoxy]acetic acid?
The canonical SMILES for 2-[4-[5-[2-[4-(carboxymethoxy)-2,3-dichlorobenzoyl]butyl]-3-ethylfuran-2-yl]-2,3-dichlorophenoxy]acetic acid is CCc1cc(CC(CC)C(=O)c2ccc(OCC(=O)O)c(Cl)c2Cl)oc1-c1ccc(OCC(=O)O)c(Cl)c1Cl.
What is the InChIKey of 2-[4-[5-[2-[4-(carboxymethoxy)-2,3-dichlorobenzoyl]butyl]-3-ethylfuran-2-yl]-2,3-dichlorophenoxy]acetic acid?
The InChIKey is OAEAUPXDHVEZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl4O8/c1-3-13(26(36)16-5-7-18(24(30)22(16)28)37-11-20(32)33)9-15-10-14(4-2)27(39-15)17-6-8-19(25(31)23(17)29)38-12-21(34)35/h5-8,10,13H,3-4,9,11-12H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 2-[4-[5-[2-[4-(carboxymethoxy)-2,3-dichlorobenzoyl]butyl]-3-ethylfuran-2-yl]-2,3-dichlorophenoxy]acetic acid?
2-[4-[5-[2-[4-(carboxymethoxy)-2,3-dichlorobenzoyl]butyl]-3-ethylfuran-2-yl]-2,3-dichlorophenoxy]acetic acid has a molecular weight of 618.29 g/mol, XLogP of 7.50, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[2-[4-(carboxymethoxy)-2,3-dichlorobenzoyl]butyl]-3-ethylfuran-2-yl]-2,3-dichlorophenoxy]acetic acid is sourced from PubChem (CID 15110842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).