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

C28H28ClNO6 — CID 45267369

IUPAC4-(chloromethyl)-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1ccc(CCl)cc1)CC2
InChIInChI=1S/C28H28ClNO6/c1-33-23-12-10-19-20(14-22(23)31)21(30-28(32)17-7-5-16(15-29)6-8-17)11-9-18-13-24(34-2)26(35-3)27(36-4)25(18)19/h5-8,10,12-14,21H,9,11,15H2,1-4H3,(H,30,32)/t21-/m0/s1
InChIKeyMUQDMBJIMOQUKR-NRFANRHFSA-N
MW509.99 g/mol
LogP4.90
Rot. Bonds7

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

4-(chloromethyl)-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide (PubChem CID 45267369) has the molecular formula C28H28ClNO6 and a molecular weight of 509.99 g/mol. Its IUPAC name is 4-(chloromethyl)-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide.

Molecular Properties

Compound Name4-(chloromethyl)-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide
PubChem CID45267369
Molecular FormulaC28H28ClNO6
Molecular Weight509.99 g/mol
Exact Mass509.16
IUPAC Name4-(chloromethyl)-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1ccc(CCl)cc1)CC2
InChIInChI=1S/C28H28ClNO6/c1-33-23-12-10-19-20(14-22(23)31)21(30-28(32)17-7-5-16(15-29)6-8-17)11-9-18-13-24(34-2)26(35-3)27(36-4)25(18)19/h5-8,10,12-14,21H,9,11,15H2,1-4H3,(H,30,32)/t21-/m0/s1
InChIKeyMUQDMBJIMOQUKR-NRFANRHFSA-N
XLogP4.90
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.99
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide?
The IUPAC name of 4-(chloromethyl)-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide (CID 45267369) is 4-(chloromethyl)-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide.
What is the SMILES notation for 4-(chloromethyl)-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide?
The canonical SMILES for 4-(chloromethyl)-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide is COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1ccc(CCl)cc1)CC2.
What is the InChIKey of 4-(chloromethyl)-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide?
The InChIKey is MUQDMBJIMOQUKR-NRFANRHFSA-N. The full InChI is InChI=1S/C28H28ClNO6/c1-33-23-12-10-19-20(14-22(23)31)21(30-28(32)17-7-5-16(15-29)6-8-17)11-9-18-13-24(34-2)26(35-3)27(36-4)25(18)19/h5-8,10,12-14,21H,9,11,15H2,1-4H3,(H,30,32)/t21-/m0/s1.
What are the key properties of 4-(chloromethyl)-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide?
4-(chloromethyl)-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide has a molecular weight of 509.99 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide is sourced from PubChem (CID 45267369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).