6-[6-methoxy-4-[(4-methoxyphenyl)carbamoylamino]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

C25H28N2O7 — CID 54559016

IUPAC6-[6-methoxy-4-[(4-methoxyphenyl)carbamoylamino]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESCOc1ccc(NC(=O)Nc2c(CC=C(C)CCC(=O)O)c(OC)c(C)c3c2C(=O)OC3)cc1
InChIInChI=1S/C25H28N2O7/c1-14(6-12-20(28)29)5-11-18-22(21-19(13-34-24(21)30)15(2)23(18)33-4)27-25(31)26-16-7-9-17(32-3)10-8-16/h5,7-10H,6,11-13H2,1-4H3,(H,28,29)(H2,26,27,31)
InChIKeyZPFBTHXQHMELFL-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.68
Rot. Bonds9

About 6-[6-methoxy-4-[(4-methoxyphenyl)carbamoylamino]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

6-[6-methoxy-4-[(4-methoxyphenyl)carbamoylamino]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (PubChem CID 54559016) has the molecular formula C25H28N2O7 and a molecular weight of 468.51 g/mol. Its IUPAC name is 6-[6-methoxy-4-[(4-methoxyphenyl)carbamoylamino]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name6-[6-methoxy-4-[(4-methoxyphenyl)carbamoylamino]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
PubChem CID54559016
Molecular FormulaC25H28N2O7
Molecular Weight468.51 g/mol
Exact Mass468.19
IUPAC Name6-[6-methoxy-4-[(4-methoxyphenyl)carbamoylamino]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESCOc1ccc(NC(=O)Nc2c(CC=C(C)CCC(=O)O)c(OC)c(C)c3c2C(=O)OC3)cc1
InChIInChI=1S/C25H28N2O7/c1-14(6-12-20(28)29)5-11-18-22(21-19(13-34-24(21)30)15(2)23(18)33-4)27-25(31)26-16-7-9-17(32-3)10-8-16/h5,7-10H,6,11-13H2,1-4H3,(H,28,29)(H2,26,27,31)
InChIKeyZPFBTHXQHMELFL-UHFFFAOYSA-N
XLogP4.68
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[6-methoxy-4-[(4-methoxyphenyl)carbamoylamino]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-6-[6-methoxy-4-[6-(4-methoxyanilino)-6-oxohexanoyl]oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 71504593
ethyl (E)-6-[4-(ethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 67047257
ethyl 6-[4-(carbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54425524
methyl 4-[[(E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]benzoate
CID 52905493
phenyl (E)-6-[4-(diethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 67046515
(E)-6-[6-methoxy-4-[4-(3-methoxyanilino)-4-oxobutanoyl]oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 71505701
N-(4-bromophenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
CID 71963780
(E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 57459869
(E)-6-[6-methoxy-4-(5-methoxy-5-oxopentanoyl)oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 67854300
(E)-6-(6-methoxy-7-methyl-3-oxo-4-pentoxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67934081
(2-chloro-3,4-dimethoxyphenyl) 6-[4-[(2-chlorophenyl)carbamoylamino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 77250817
propyl 6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54020933

Frequently Asked Questions

What is the IUPAC name of 6-[6-methoxy-4-[(4-methoxyphenyl)carbamoylamino]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The IUPAC name of 6-[6-methoxy-4-[(4-methoxyphenyl)carbamoylamino]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (CID 54559016) is 6-[6-methoxy-4-[(4-methoxyphenyl)carbamoylamino]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.
What is the SMILES notation for 6-[6-methoxy-4-[(4-methoxyphenyl)carbamoylamino]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The canonical SMILES for 6-[6-methoxy-4-[(4-methoxyphenyl)carbamoylamino]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is COc1ccc(NC(=O)Nc2c(CC=C(C)CCC(=O)O)c(OC)c(C)c3c2C(=O)OC3)cc1.
What is the InChIKey of 6-[6-methoxy-4-[(4-methoxyphenyl)carbamoylamino]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The InChIKey is ZPFBTHXQHMELFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O7/c1-14(6-12-20(28)29)5-11-18-22(21-19(13-34-24(21)30)15(2)23(18)33-4)27-25(31)26-16-7-9-17(32-3)10-8-16/h5,7-10H,6,11-13H2,1-4H3,(H,28,29)(H2,26,27,31).
What are the key properties of 6-[6-methoxy-4-[(4-methoxyphenyl)carbamoylamino]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
6-[6-methoxy-4-[(4-methoxyphenyl)carbamoylamino]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid has a molecular weight of 468.51 g/mol, XLogP of 4.68, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-methoxy-4-[(4-methoxyphenyl)carbamoylamino]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is sourced from PubChem (CID 54559016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).