2-[(3Z)-6-chloro-3-(furan-3-ylmethylidene)-2-methylinden-1-yl]acetic acid

C17H13ClO3 — CID 10171769

IUPAC2-[(3Z)-6-chloro-3-(furan-3-ylmethylidene)-2-methylinden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cc(Cl)ccc2/C1=C\c1ccoc1
InChIInChI=1S/C17H13ClO3/c1-10-14(6-11-4-5-21-9-11)13-3-2-12(18)7-16(13)15(10)8-17(19)20/h2-7,9H,8H2,1H3,(H,19,20)/b14-6-
InChIKeyTVDUJJFQSQWXMR-NSIKDUERSA-N
MW300.74 g/mol
LogP4.74
Rot. Bonds3

About 2-[(3Z)-6-chloro-3-(furan-3-ylmethylidene)-2-methylinden-1-yl]acetic acid

2-[(3Z)-6-chloro-3-(furan-3-ylmethylidene)-2-methylinden-1-yl]acetic acid (PubChem CID 10171769) has the molecular formula C17H13ClO3 and a molecular weight of 300.74 g/mol. Its IUPAC name is 2-[(3Z)-6-chloro-3-(furan-3-ylmethylidene)-2-methylinden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3Z)-6-chloro-3-(furan-3-ylmethylidene)-2-methylinden-1-yl]acetic acid
PubChem CID10171769
Molecular FormulaC17H13ClO3
Molecular Weight300.74 g/mol
Exact Mass300.06
IUPAC Name2-[(3Z)-6-chloro-3-(furan-3-ylmethylidene)-2-methylinden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cc(Cl)ccc2/C1=C\c1ccoc1
InChIInChI=1S/C17H13ClO3/c1-10-14(6-11-4-5-21-9-11)13-3-2-12(18)7-16(13)15(10)8-17(19)20/h2-7,9H,8H2,1H3,(H,19,20)/b14-6-
InChIKeyTVDUJJFQSQWXMR-NSIKDUERSA-N
XLogP4.74
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-6-chloro-3-(furan-3-ylmethylidene)-2-methylinden-1-yl]acetic acid?
The IUPAC name of 2-[(3Z)-6-chloro-3-(furan-3-ylmethylidene)-2-methylinden-1-yl]acetic acid (CID 10171769) is 2-[(3Z)-6-chloro-3-(furan-3-ylmethylidene)-2-methylinden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3Z)-6-chloro-3-(furan-3-ylmethylidene)-2-methylinden-1-yl]acetic acid?
The canonical SMILES for 2-[(3Z)-6-chloro-3-(furan-3-ylmethylidene)-2-methylinden-1-yl]acetic acid is CC1=C(CC(=O)O)c2cc(Cl)ccc2/C1=C\c1ccoc1.
What is the InChIKey of 2-[(3Z)-6-chloro-3-(furan-3-ylmethylidene)-2-methylinden-1-yl]acetic acid?
The InChIKey is TVDUJJFQSQWXMR-NSIKDUERSA-N. The full InChI is InChI=1S/C17H13ClO3/c1-10-14(6-11-4-5-21-9-11)13-3-2-12(18)7-16(13)15(10)8-17(19)20/h2-7,9H,8H2,1H3,(H,19,20)/b14-6-.
What are the key properties of 2-[(3Z)-6-chloro-3-(furan-3-ylmethylidene)-2-methylinden-1-yl]acetic acid?
2-[(3Z)-6-chloro-3-(furan-3-ylmethylidene)-2-methylinden-1-yl]acetic acid has a molecular weight of 300.74 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-6-chloro-3-(furan-3-ylmethylidene)-2-methylinden-1-yl]acetic acid is sourced from PubChem (CID 10171769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).