2-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid

C27H20O8 — CID 91638116

IUPAC2-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid
SMILESCOc1ccc(/C=C2\Oc3c(ccc4c3C(c3ccccc3OCC(=O)O)CC(=O)O4)C2=O)cc1
InChIInChI=1S/C27H20O8/c1-32-16-8-6-15(7-9-16)12-22-26(31)18-10-11-21-25(27(18)35-22)19(13-24(30)34-21)17-4-2-3-5-20(17)33-14-23(28)29/h2-12,19H,13-14H2,1H3,(H,28,29)/b22-12-
InChIKeyOMYOEXNJJCVBQO-UUYOSTAYSA-N
MW472.45 g/mol
LogP4.22
Rot. Bonds6

About 2-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid

2-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid (PubChem CID 91638116) has the molecular formula C27H20O8 and a molecular weight of 472.45 g/mol. Its IUPAC name is 2-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid
PubChem CID91638116
Molecular FormulaC27H20O8
Molecular Weight472.45 g/mol
Exact Mass472.12
IUPAC Name2-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid
SMILESCOc1ccc(/C=C2\Oc3c(ccc4c3C(c3ccccc3OCC(=O)O)CC(=O)O4)C2=O)cc1
InChIInChI=1S/C27H20O8/c1-32-16-8-6-15(7-9-16)12-22-26(31)18-10-11-21-25(27(18)35-22)19(13-24(30)34-21)17-4-2-3-5-20(17)33-14-23(28)29/h2-12,19H,13-14H2,1H3,(H,28,29)/b22-12-
InChIKeyOMYOEXNJJCVBQO-UUYOSTAYSA-N
XLogP4.22
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2Z,9R)-9-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99996616
2-[2-[(2Z)-3,7-dioxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid
CID 110206397
2-benzylidene-9-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 162945458
2-benzylidene-9-(2-methoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 162879710
methyl 2-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetate
CID 127252706
(2Z,9S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 125122742
(2Z,9R)-9-[3-methoxy-2-[2-(4-methoxyphenyl)ethoxy]phenyl]-2-[(4-methoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99993684
4-[2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid
CID 163024314
9-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-2-[(4-methoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 163069735
(2Z,9S)-9-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-2-[(4-methoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99991445
(2E,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99991304
(2Z,9S)-9-(2,4-dimethoxyphenyl)-2-[(2-methoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 125123364

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid (CID 91638116) is 2-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid is COc1ccc(/C=C2\Oc3c(ccc4c3C(c3ccccc3OCC(=O)O)CC(=O)O4)C2=O)cc1.
What is the InChIKey of 2-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid?
The InChIKey is OMYOEXNJJCVBQO-UUYOSTAYSA-N. The full InChI is InChI=1S/C27H20O8/c1-32-16-8-6-15(7-9-16)12-22-26(31)18-10-11-21-25(27(18)35-22)19(13-24(30)34-21)17-4-2-3-5-20(17)33-14-23(28)29/h2-12,19H,13-14H2,1H3,(H,28,29)/b22-12-.
What are the key properties of 2-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid?
2-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid has a molecular weight of 472.45 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid is sourced from PubChem (CID 91638116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).