4-[(7-acetamido-1,2-dimethoxy-10-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl)oxy]-4-oxobutanoic acid

C25H27NO8 — CID 90911847

IUPAC4-[(7-acetamido-1,2-dimethoxy-10-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl)oxy]-4-oxobutanoic acid
SMILESCOc1c(OC(=O)CCC(=O)O)cc2c(c1OC)-c1ccc(C)c(=O)cc1C(NC(C)=O)CC2
InChIInChI=1S/C25H27NO8/c1-13-5-7-16-17(12-19(13)28)18(26-14(2)27)8-6-15-11-20(34-22(31)10-9-21(29)30)24(32-3)25(33-4)23(15)16/h5,7,11-12,18H,6,8-10H2,1-4H3,(H,26,27)(H,29,30)
InChIKeyGGMGBKYWLWVRPJ-UHFFFAOYSA-N
MW469.49 g/mol
LogP2.93
Rot. Bonds7

About 4-[(7-acetamido-1,2-dimethoxy-10-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl)oxy]-4-oxobutanoic acid

4-[(7-acetamido-1,2-dimethoxy-10-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl)oxy]-4-oxobutanoic acid (PubChem CID 90911847) has the molecular formula C25H27NO8 and a molecular weight of 469.49 g/mol. Its IUPAC name is 4-[(7-acetamido-1,2-dimethoxy-10-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(7-acetamido-1,2-dimethoxy-10-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl)oxy]-4-oxobutanoic acid
PubChem CID90911847
Molecular FormulaC25H27NO8
Molecular Weight469.49 g/mol
Exact Mass469.17
IUPAC Name4-[(7-acetamido-1,2-dimethoxy-10-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl)oxy]-4-oxobutanoic acid
SMILESCOc1c(OC(=O)CCC(=O)O)cc2c(c1OC)-c1ccc(C)c(=O)cc1C(NC(C)=O)CC2
InChIInChI=1S/C25H27NO8/c1-13-5-7-16-17(12-19(13)28)18(26-14(2)27)8-6-15-11-20(34-22(31)10-9-21(29)30)24(32-3)25(33-4)23(15)16/h5,7,11-12,18H,6,8-10H2,1-4H3,(H,26,27)(H,29,30)
InChIKeyGGMGBKYWLWVRPJ-UHFFFAOYSA-N
XLogP2.93
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoic acid
CID 10366790
4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid
CID 71825880
(7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl) 4-methoxypent-4-enoate
CID 88993074
3-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 163090422
N-[10-(2-fluoroethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 23277207
methyl 4-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]butanoate
CID 110207971
calcium;hydride;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174772575
4-[4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]butanoylamino]butanoic acid
CID 163090470
N-[(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 6992961
N-[1,2,3-trimethoxy-10-(2-methylpropylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 4678313
N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 18397
N-[(7S)-10-ethylsulfinyl-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 10694644

Frequently Asked Questions

What is the IUPAC name of 4-[(7-acetamido-1,2-dimethoxy-10-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[(7-acetamido-1,2-dimethoxy-10-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl)oxy]-4-oxobutanoic acid (CID 90911847) is 4-[(7-acetamido-1,2-dimethoxy-10-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(7-acetamido-1,2-dimethoxy-10-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[(7-acetamido-1,2-dimethoxy-10-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl)oxy]-4-oxobutanoic acid is COc1c(OC(=O)CCC(=O)O)cc2c(c1OC)-c1ccc(C)c(=O)cc1C(NC(C)=O)CC2.
What is the InChIKey of 4-[(7-acetamido-1,2-dimethoxy-10-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl)oxy]-4-oxobutanoic acid?
The InChIKey is GGMGBKYWLWVRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO8/c1-13-5-7-16-17(12-19(13)28)18(26-14(2)27)8-6-15-11-20(34-22(31)10-9-21(29)30)24(32-3)25(33-4)23(15)16/h5,7,11-12,18H,6,8-10H2,1-4H3,(H,26,27)(H,29,30).
What are the key properties of 4-[(7-acetamido-1,2-dimethoxy-10-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl)oxy]-4-oxobutanoic acid?
4-[(7-acetamido-1,2-dimethoxy-10-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl)oxy]-4-oxobutanoic acid has a molecular weight of 469.49 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-acetamido-1,2-dimethoxy-10-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 90911847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).