2-[2-(10-bromo-2,3,4-trimethoxyphenanthren-1-yl)ethyl]isoindole-1,3-dione

C27H22BrNO5 — CID 11249404

IUPAC2-[2-(10-bromo-2,3,4-trimethoxyphenanthren-1-yl)ethyl]isoindole-1,3-dione
SMILESCOc1c(OC)c(OC)c2c(c(Br)cc3ccccc32)c1CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H22BrNO5/c1-32-23-19(12-13-29-26(30)17-10-6-7-11-18(17)27(29)31)21-20(28)14-15-8-4-5-9-16(15)22(21)24(33-2)25(23)34-3/h4-11,14H,12-13H2,1-3H3
InChIKeyPFQQDOBFENSWLW-UHFFFAOYSA-N
MW520.38 g/mol
LogP5.62
Rot. Bonds6

About 2-[2-(10-bromo-2,3,4-trimethoxyphenanthren-1-yl)ethyl]isoindole-1,3-dione

2-[2-(10-bromo-2,3,4-trimethoxyphenanthren-1-yl)ethyl]isoindole-1,3-dione (PubChem CID 11249404) has the molecular formula C27H22BrNO5 and a molecular weight of 520.38 g/mol. Its IUPAC name is 2-[2-(10-bromo-2,3,4-trimethoxyphenanthren-1-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(10-bromo-2,3,4-trimethoxyphenanthren-1-yl)ethyl]isoindole-1,3-dione
PubChem CID11249404
Molecular FormulaC27H22BrNO5
Molecular Weight520.38 g/mol
Exact Mass519.07
IUPAC Name2-[2-(10-bromo-2,3,4-trimethoxyphenanthren-1-yl)ethyl]isoindole-1,3-dione
SMILESCOc1c(OC)c(OC)c2c(c(Br)cc3ccccc32)c1CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H22BrNO5/c1-32-23-19(12-13-29-26(30)17-10-6-7-11-18(17)27(29)31)21-20(28)14-15-8-4-5-9-16(15)22(21)24(33-2)25(23)34-3/h4-11,14H,12-13H2,1-3H3
InChIKeyPFQQDOBFENSWLW-UHFFFAOYSA-N
XLogP5.62
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.38
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]isoindole-1,3-dione
CID 162236502
7,18-bis(3-anthracen-9-ylpropyl)-11,22-dibromo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 87381058
2-[2-(3-bromo-6-fluoro-4-methoxyquinolin-2-yl)ethyl]isoindole-1,3-dione
CID 67124418
13,14,15-trimethoxy-10-[(4-methoxyphenyl)methyl]-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one
CID 10993680
2-[2-(2,6-dichlorophenyl)ethyl]isoindole-1,3-dione
CID 126721012
6-bromo-7-methoxybenzo[7]annulen-9-one
CID 121011768
2-[2-(2-methyl-1H-indol-3-yl)ethyl]isoindole-1,3-dione
CID 707361
2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione
CID 1366773
2-[2-(8-methoxy-1-oxo-2H-2,7-naphthyridin-3-yl)ethyl]isoindole-1,3-dione
CID 58094405
2-(2-anthracen-2-ylethyl)isoindole-1,3-dione
CID 102026438
2-[[2-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methyl]isoindole-1,3-dione
CID 58245694
3-bromo-2-methoxy-1-methylnaphthalene
CID 97036456

Frequently Asked Questions

What is the IUPAC name of 2-[2-(10-bromo-2,3,4-trimethoxyphenanthren-1-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(10-bromo-2,3,4-trimethoxyphenanthren-1-yl)ethyl]isoindole-1,3-dione (CID 11249404) is 2-[2-(10-bromo-2,3,4-trimethoxyphenanthren-1-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(10-bromo-2,3,4-trimethoxyphenanthren-1-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(10-bromo-2,3,4-trimethoxyphenanthren-1-yl)ethyl]isoindole-1,3-dione is COc1c(OC)c(OC)c2c(c(Br)cc3ccccc32)c1CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-(10-bromo-2,3,4-trimethoxyphenanthren-1-yl)ethyl]isoindole-1,3-dione?
The InChIKey is PFQQDOBFENSWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrNO5/c1-32-23-19(12-13-29-26(30)17-10-6-7-11-18(17)27(29)31)21-20(28)14-15-8-4-5-9-16(15)22(21)24(33-2)25(23)34-3/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 2-[2-(10-bromo-2,3,4-trimethoxyphenanthren-1-yl)ethyl]isoindole-1,3-dione?
2-[2-(10-bromo-2,3,4-trimethoxyphenanthren-1-yl)ethyl]isoindole-1,3-dione has a molecular weight of 520.38 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(10-bromo-2,3,4-trimethoxyphenanthren-1-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 11249404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).