5,6-dichloro-2-[[7-(4-ethoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]indene-1,3-dione

C37H27Cl2NO3 — CID 121355533

IUPAC5,6-dichloro-2-[[7-(4-ethoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]indene-1,3-dione
SMILESCCOc1ccc(N2c3ccccc3C(C)(C)c3c2ccc2cc(C=C4C(=O)c5cc(Cl)c(Cl)cc5C4=O)ccc32)cc1
InChIInChI=1S/C37H27Cl2NO3/c1-4-43-24-13-11-23(12-14-24)40-32-8-6-5-7-29(32)37(2,3)34-25-15-9-21(17-22(25)10-16-33(34)40)18-28-35(41)26-19-30(38)31(39)20-27(26)36(28)42/h5-20H,4H2,1-3H3
InChIKeyCVQXTYVHSGRMDY-UHFFFAOYSA-N
MW604.53 g/mol
LogP10.12
Rot. Bonds4

About 5,6-dichloro-2-[[7-(4-ethoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]indene-1,3-dione

5,6-dichloro-2-[[7-(4-ethoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]indene-1,3-dione (PubChem CID 121355533) has the molecular formula C37H27Cl2NO3 and a molecular weight of 604.53 g/mol. Its IUPAC name is 5,6-dichloro-2-[[7-(4-ethoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name5,6-dichloro-2-[[7-(4-ethoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]indene-1,3-dione
PubChem CID121355533
Molecular FormulaC37H27Cl2NO3
Molecular Weight604.53 g/mol
Exact Mass603.14
IUPAC Name5,6-dichloro-2-[[7-(4-ethoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]indene-1,3-dione
SMILESCCOc1ccc(N2c3ccccc3C(C)(C)c3c2ccc2cc(C=C4C(=O)c5cc(Cl)c(Cl)cc5C4=O)ccc32)cc1
InChIInChI=1S/C37H27Cl2NO3/c1-4-43-24-13-11-23(12-14-24)40-32-8-6-5-7-29(32)37(2,3)34-25-15-9-21(17-22(25)10-16-33(34)40)18-28-35(41)26-19-30(38)31(39)20-27(26)36(28)42/h5-20H,4H2,1-3H3
InChIKeyCVQXTYVHSGRMDY-UHFFFAOYSA-N
XLogP10.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.53
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[[12,12-dimethyl-7-(4-phenoxyphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 121355550
2-[[7-(4-tert-butylphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 51348973
2-[[12,12-dimethyl-7-[4-(sulfanylmethyl)phenyl]benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 134590473
2-[[7-(3,5-dimethoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 121359872
2-[[12,12-dimethyl-7-(3-methylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 121355532
2-[[12,12-dimethyl-7-(3,4,5-trimethylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 121355534
2-[[7-[3-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-1-methylindol-5-yl]-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 170019114
2-[(12,12-dimethyl-10-methylsulfanyl-7-phenylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 121355530
(2E)-2-[[7-(4-methoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]benzo[f][1]benzofuran-3-one
CID 121359957
2-[(9,9-dimethyl-10-phenylacridin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 154970614
2-[[10-(4-tert-butylphenyl)-9,9-dimethylacridin-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(9,9-dimethyl-10-naphthalen-1-ylacridin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(12,12-dimethyl-7-phenanthren-9-ylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[12,12-dimethyl-7-(4-phenylphenyl)benzo[a]acridin-10-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 162149042
2-[(2,2-dimethyl-13-phenyl-23-thia-13-azahexacyclo[12.11.0.03,12.04,9.016,24.017,22]pentacosa-1(14),3(12),4(9),5,7,10,15,17,19,21,24-undecaen-7-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 118651420

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-[[7-(4-ethoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]indene-1,3-dione?
The IUPAC name of 5,6-dichloro-2-[[7-(4-ethoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]indene-1,3-dione (CID 121355533) is 5,6-dichloro-2-[[7-(4-ethoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 5,6-dichloro-2-[[7-(4-ethoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 5,6-dichloro-2-[[7-(4-ethoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]indene-1,3-dione is CCOc1ccc(N2c3ccccc3C(C)(C)c3c2ccc2cc(C=C4C(=O)c5cc(Cl)c(Cl)cc5C4=O)ccc32)cc1.
What is the InChIKey of 5,6-dichloro-2-[[7-(4-ethoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]indene-1,3-dione?
The InChIKey is CVQXTYVHSGRMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27Cl2NO3/c1-4-43-24-13-11-23(12-14-24)40-32-8-6-5-7-29(32)37(2,3)34-25-15-9-21(17-22(25)10-16-33(34)40)18-28-35(41)26-19-30(38)31(39)20-27(26)36(28)42/h5-20H,4H2,1-3H3.
What are the key properties of 5,6-dichloro-2-[[7-(4-ethoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]indene-1,3-dione?
5,6-dichloro-2-[[7-(4-ethoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]indene-1,3-dione has a molecular weight of 604.53 g/mol, XLogP of 10.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-[[7-(4-ethoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 121355533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).