(2E)-2-[[7-(4-methoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]benzo[f][1]benzofuran-3-one

C39H29NO3 — CID 121359957

IUPAC(2E)-2-[[7-(4-methoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]benzo[f][1]benzofuran-3-one
SMILESCOc1ccc(N2c3ccccc3C(C)(C)c3c2ccc2cc(/C=C4/Oc5cc6ccccc6cc5C4=O)ccc32)cc1
InChIInChI=1S/C39H29NO3/c1-39(2)32-10-6-7-11-33(32)40(28-14-16-29(42-3)17-15-28)34-19-13-27-20-24(12-18-30(27)37(34)39)21-36-38(41)31-22-25-8-4-5-9-26(25)23-35(31)43-36/h4-23H,1-3H3/b36-21+
InChIKeyXLSTUQBEEAQNGO-QLQYKETESA-N
MW559.67 g/mol
LogP9.73
Rot. Bonds3

About (2E)-2-[[7-(4-methoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]benzo[f][1]benzofuran-3-one

(2E)-2-[[7-(4-methoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]benzo[f][1]benzofuran-3-one (PubChem CID 121359957) has the molecular formula C39H29NO3 and a molecular weight of 559.67 g/mol. Its IUPAC name is (2E)-2-[[7-(4-methoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]benzo[f][1]benzofuran-3-one.

Molecular Properties

Compound Name(2E)-2-[[7-(4-methoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]benzo[f][1]benzofuran-3-one
PubChem CID121359957
Molecular FormulaC39H29NO3
Molecular Weight559.67 g/mol
Exact Mass559.21
IUPAC Name(2E)-2-[[7-(4-methoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]benzo[f][1]benzofuran-3-one
SMILESCOc1ccc(N2c3ccccc3C(C)(C)c3c2ccc2cc(/C=C4/Oc5cc6ccccc6cc5C4=O)ccc32)cc1
InChIInChI=1S/C39H29NO3/c1-39(2)32-10-6-7-11-33(32)40(28-14-16-29(42-3)17-15-28)34-19-13-27-20-24(12-18-30(27)37(34)39)21-36-38(41)31-22-25-8-4-5-9-26(25)23-35(31)43-36/h4-23H,1-3H3/b36-21+
InChIKeyXLSTUQBEEAQNGO-QLQYKETESA-N
XLogP9.73
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-(3,5-dimethoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 121359872
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-(3-methylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 121355532
2-[[12,12-dimethyl-7-[4-(sulfanylmethyl)phenyl]benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 134590473
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
5,6-dichloro-2-[[7-(4-ethoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]indene-1,3-dione
CID 121355533
2-[(12,12-dimethyl-10-methylsulfanyl-7-phenylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 121355530
2-[(9,9-dimethyl-10-phenylacridin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 154970614
2-[[7-[3,5-bis(methylselanyl)phenyl]-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[7-[3,5-bis(trimethylsilyl)phenyl]-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;bis(2-[[7-(3,5-dimethylphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione)
CID 159066507
2-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]phenalene-1,3-dione
CID 118651422

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[7-(4-methoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]benzo[f][1]benzofuran-3-one?
The IUPAC name of (2E)-2-[[7-(4-methoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]benzo[f][1]benzofuran-3-one (CID 121359957) is (2E)-2-[[7-(4-methoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]benzo[f][1]benzofuran-3-one.
What is the SMILES notation for (2E)-2-[[7-(4-methoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]benzo[f][1]benzofuran-3-one?
The canonical SMILES for (2E)-2-[[7-(4-methoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]benzo[f][1]benzofuran-3-one is COc1ccc(N2c3ccccc3C(C)(C)c3c2ccc2cc(/C=C4/Oc5cc6ccccc6cc5C4=O)ccc32)cc1.
What is the InChIKey of (2E)-2-[[7-(4-methoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]benzo[f][1]benzofuran-3-one?
The InChIKey is XLSTUQBEEAQNGO-QLQYKETESA-N. The full InChI is InChI=1S/C39H29NO3/c1-39(2)32-10-6-7-11-33(32)40(28-14-16-29(42-3)17-15-28)34-19-13-27-20-24(12-18-30(27)37(34)39)21-36-38(41)31-22-25-8-4-5-9-26(25)23-35(31)43-36/h4-23H,1-3H3/b36-21+.
What are the key properties of (2E)-2-[[7-(4-methoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]benzo[f][1]benzofuran-3-one?
(2E)-2-[[7-(4-methoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]benzo[f][1]benzofuran-3-one has a molecular weight of 559.67 g/mol, XLogP of 9.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[7-(4-methoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]benzo[f][1]benzofuran-3-one is sourced from PubChem (CID 121359957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).