(Z)-2,4-bis(1,3-benzodioxol-5-yl)-3-benzyl-4-oxobut-2-enoic acid

C25H18O7 — CID 10502742

IUPAC(Z)-2,4-bis(1,3-benzodioxol-5-yl)-3-benzyl-4-oxobut-2-enoic acid
SMILESO=C(O)/C(=C(/Cc1ccccc1)C(=O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H18O7/c26-24(17-7-9-20-22(12-17)32-14-30-20)18(10-15-4-2-1-3-5-15)23(25(27)28)16-6-8-19-21(11-16)31-13-29-19/h1-9,11-12H,10,13-14H2,(H,27,28)/b23-18-
InChIKeyITWUEIDDHWPPCX-NKFKGCMQSA-N
MW430.41 g/mol
LogP4.11
Rot. Bonds6

About (Z)-2,4-bis(1,3-benzodioxol-5-yl)-3-benzyl-4-oxobut-2-enoic acid

(Z)-2,4-bis(1,3-benzodioxol-5-yl)-3-benzyl-4-oxobut-2-enoic acid (PubChem CID 10502742) has the molecular formula C25H18O7 and a molecular weight of 430.41 g/mol. Its IUPAC name is (Z)-2,4-bis(1,3-benzodioxol-5-yl)-3-benzyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2,4-bis(1,3-benzodioxol-5-yl)-3-benzyl-4-oxobut-2-enoic acid
PubChem CID10502742
Molecular FormulaC25H18O7
Molecular Weight430.41 g/mol
Exact Mass430.11
IUPAC Name(Z)-2,4-bis(1,3-benzodioxol-5-yl)-3-benzyl-4-oxobut-2-enoic acid
SMILESO=C(O)/C(=C(/Cc1ccccc1)C(=O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H18O7/c26-24(17-7-9-20-22(12-17)32-14-30-20)18(10-15-4-2-1-3-5-15)23(25(27)28)16-6-8-19-21(11-16)31-13-29-19/h1-9,11-12H,10,13-14H2,(H,27,28)/b23-18-
InChIKeyITWUEIDDHWPPCX-NKFKGCMQSA-N
XLogP4.11
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(Z)-2-(1,3-benzodioxol-5-yl)-3-benzyl-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid
CID 10503929
(Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobut-2-enoic acid
CID 10173856
2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-propan-2-yloxyphenyl)methyl]but-2-enoic acid
CID 54556040
4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-cyanophenyl)methyl]-4-oxobut-2-enoic acid
CID 57153525
3-[(4-acetamidophenyl)methyl]-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 54143604
4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid
CID 57020558
4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoic acid
CID 56995470
(Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(2,4,5-trimethoxyphenyl)methyl]but-2-enoic acid
CID 10696917
N-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-2-phenylacetamide
CID 4789720
2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride
CID 11052984
sodium (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)but-2-enoate
CID 139758202
2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzoxadiazol-5-yl)but-2-enedioic acid
CID 57325007

Frequently Asked Questions

What is the IUPAC name of (Z)-2,4-bis(1,3-benzodioxol-5-yl)-3-benzyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-2,4-bis(1,3-benzodioxol-5-yl)-3-benzyl-4-oxobut-2-enoic acid (CID 10502742) is (Z)-2,4-bis(1,3-benzodioxol-5-yl)-3-benzyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-2,4-bis(1,3-benzodioxol-5-yl)-3-benzyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-2,4-bis(1,3-benzodioxol-5-yl)-3-benzyl-4-oxobut-2-enoic acid is O=C(O)/C(=C(/Cc1ccccc1)C(=O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2.
What is the InChIKey of (Z)-2,4-bis(1,3-benzodioxol-5-yl)-3-benzyl-4-oxobut-2-enoic acid?
The InChIKey is ITWUEIDDHWPPCX-NKFKGCMQSA-N. The full InChI is InChI=1S/C25H18O7/c26-24(17-7-9-20-22(12-17)32-14-30-20)18(10-15-4-2-1-3-5-15)23(25(27)28)16-6-8-19-21(11-16)31-13-29-19/h1-9,11-12H,10,13-14H2,(H,27,28)/b23-18-.
What are the key properties of (Z)-2,4-bis(1,3-benzodioxol-5-yl)-3-benzyl-4-oxobut-2-enoic acid?
(Z)-2,4-bis(1,3-benzodioxol-5-yl)-3-benzyl-4-oxobut-2-enoic acid has a molecular weight of 430.41 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,4-bis(1,3-benzodioxol-5-yl)-3-benzyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 10502742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).