2-[2-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetic acid

C18H12O5 — CID 706218

IUPAC2-[2-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C=C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H12O5/c19-16(20)10-23-15-8-4-1-5-11(15)9-14-17(21)12-6-2-3-7-13(12)18(14)22/h1-9H,10H2,(H,19,20)
InChIKeyUNZWFLSKYYPNMM-UHFFFAOYSA-N
MW308.29 g/mol
LogP2.61
Rot. Bonds4

About 2-[2-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetic acid

2-[2-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetic acid (PubChem CID 706218) has the molecular formula C18H12O5 and a molecular weight of 308.29 g/mol. Its IUPAC name is 2-[2-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetic acid
PubChem CID706218
Molecular FormulaC18H12O5
Molecular Weight308.29 g/mol
Exact Mass308.07
IUPAC Name2-[2-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C=C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H12O5/c19-16(20)10-23-15-8-4-1-5-11(15)9-14-17(21)12-6-2-3-7-13(12)18(14)22/h1-9H,10H2,(H,19,20)
InChIKeyUNZWFLSKYYPNMM-UHFFFAOYSA-N
XLogP2.61
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetic acid (CID 706218) is 2-[2-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetic acid is O=C(O)COc1ccccc1C=C1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetic acid?
The InChIKey is UNZWFLSKYYPNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O5/c19-16(20)10-23-15-8-4-1-5-11(15)9-14-17(21)12-6-2-3-7-13(12)18(14)22/h1-9H,10H2,(H,19,20).
What are the key properties of 2-[2-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetic acid?
2-[2-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 308.29 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 706218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).