4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride

C22H22ClNO3 — CID 87929319

IUPAC4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride
SMILESCOc1cc2c(cc1OC)[C@H]1CCCC[C@H]1N=C2c1ccc(C(=O)Cl)cc1
InChIInChI=1S/C22H22ClNO3/c1-26-19-11-16-15-5-3-4-6-18(15)24-21(17(16)12-20(19)27-2)13-7-9-14(10-8-13)22(23)25/h7-12,15,18H,3-6H2,1-2H3/t15-,18-/m1/s1
InChIKeyFULPDEPORCXZAS-CRAIPNDOSA-N
MW383.88 g/mol
LogP4.96
Rot. Bonds4

About 4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride

4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride (PubChem CID 87929319) has the molecular formula C22H22ClNO3 and a molecular weight of 383.88 g/mol. Its IUPAC name is 4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride.

Molecular Properties

Compound Name4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride
PubChem CID87929319
Molecular FormulaC22H22ClNO3
Molecular Weight383.88 g/mol
Exact Mass383.13
IUPAC Name4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride
SMILESCOc1cc2c(cc1OC)[C@H]1CCCC[C@H]1N=C2c1ccc(C(=O)Cl)cc1
InChIInChI=1S/C22H22ClNO3/c1-26-19-11-16-15-5-3-4-6-18(15)24-21(17(16)12-20(19)27-2)13-7-9-14(10-8-13)22(23)25/h7-12,15,18H,3-6H2,1-2H3/t15-,18-/m1/s1
InChIKeyFULPDEPORCXZAS-CRAIPNDOSA-N
XLogP4.96
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;dihydrochloride
CID 173196561
4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-methylbenzamide
CID 131722392
[4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(3-methoxyphenyl)methanone
CID 11775420
1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethanone
CID 22893072
[[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-phenylmethylidene]hydrazine
CID 87928327
1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-ethoxyethanimine
CID 140505091
methyl 4-[[4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]sulfamoyl]benzoate
CID 54456812
1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethenamine
CID 91102513
4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]aniline
CID 54332283
(E)-1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-methoxyethanimine
CID 87926835
N-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methoxybenzamide
CID 22982781
N-[4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 86755880

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride?
The IUPAC name of 4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride (CID 87929319) is 4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride.
What is the SMILES notation for 4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride?
The canonical SMILES for 4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride is COc1cc2c(cc1OC)[C@H]1CCCC[C@H]1N=C2c1ccc(C(=O)Cl)cc1.
What is the InChIKey of 4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride?
The InChIKey is FULPDEPORCXZAS-CRAIPNDOSA-N. The full InChI is InChI=1S/C22H22ClNO3/c1-26-19-11-16-15-5-3-4-6-18(15)24-21(17(16)12-20(19)27-2)13-7-9-14(10-8-13)22(23)25/h7-12,15,18H,3-6H2,1-2H3/t15-,18-/m1/s1.
What are the key properties of 4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride?
4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride has a molecular weight of 383.88 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride is sourced from PubChem (CID 87929319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).