N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-2-phenoxyacetamide

C28H28ClNO7 — CID 50943788

IUPACN-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-2-phenoxyacetamide
SMILESCOc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)COc1ccccc1)CC2
InChIInChI=1S/C28H28ClNO7/c1-33-22-13-11-17-19(14-21(22)31)20(30-23(32)15-37-16-8-6-5-7-9-16)12-10-18-24(17)26(34-2)28(36-4)27(35-3)25(18)29/h5-9,11,13-14,20H,10,12,15H2,1-4H3,(H,30,32)/t20-/m0/s1
InChIKeyGIQQPNBBLOBGKT-FQEVSTJZSA-N
MW525.99 g/mol
LogP4.58
Rot. Bonds8

About N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-2-phenoxyacetamide

N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-2-phenoxyacetamide (PubChem CID 50943788) has the molecular formula C28H28ClNO7 and a molecular weight of 525.99 g/mol. Its IUPAC name is N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-2-phenoxyacetamide
PubChem CID50943788
Molecular FormulaC28H28ClNO7
Molecular Weight525.99 g/mol
Exact Mass525.16
IUPAC NameN-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-2-phenoxyacetamide
SMILESCOc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)COc1ccccc1)CC2
InChIInChI=1S/C28H28ClNO7/c1-33-22-13-11-17-19(14-21(22)31)20(30-23(32)15-37-16-8-6-5-7-9-16)12-10-18-24(17)26(34-2)28(36-4)27(35-3)25(18)29/h5-9,11,13-14,20H,10,12,15H2,1-4H3,(H,30,32)/t20-/m0/s1
InChIKeyGIQQPNBBLOBGKT-FQEVSTJZSA-N
XLogP4.58
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.99
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-methoxybenzamide
CID 90665433
N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]pyridine-4-carboxamide
CID 50943703
N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclohexanecarboxamide
CID 90665426
N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-2,4,6-trimethylbenzamide
CID 50943237
N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 50943622
N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-nitrobenzamide
CID 50943084
N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]piperidine-1-carbothioamide
CID 50943010
N-[(7S)-4-iodo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 53248963
N-[(7S)-4-fluoro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 50943468
N-[(7S)-4-amino-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 50943541
2-fluoro-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 3335422
3-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea
CID 50943315

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-2-phenoxyacetamide?
The IUPAC name of N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-2-phenoxyacetamide (CID 50943788) is N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-2-phenoxyacetamide is COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)COc1ccccc1)CC2.
What is the InChIKey of N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-2-phenoxyacetamide?
The InChIKey is GIQQPNBBLOBGKT-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H28ClNO7/c1-33-22-13-11-17-19(14-21(22)31)20(30-23(32)15-37-16-8-6-5-7-9-16)12-10-18-24(17)26(34-2)28(36-4)27(35-3)25(18)29/h5-9,11,13-14,20H,10,12,15H2,1-4H3,(H,30,32)/t20-/m0/s1.
What are the key properties of N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-2-phenoxyacetamide?
N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-2-phenoxyacetamide has a molecular weight of 525.99 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-2-phenoxyacetamide is sourced from PubChem (CID 50943788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).