2-[(2E)-2-[1-[2,6-di(propan-2-yl)phenyl]-6-methoxy-3-methylimidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione

C38H34N4O3 — CID 170018632

IUPAC2-[(2E)-2-[1-[2,6-di(propan-2-yl)phenyl]-6-methoxy-3-methylimidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCOc1ccc2nc3c(nc2c1)N(C)/C(=C\C=C1C(=O)c2cc4ccccc4cc2C1=O)N3c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C38H34N4O3/c1-21(2)26-12-9-13-27(22(3)4)34(26)42-33(41(5)37-38(42)39-31-16-14-25(45-6)20-32(31)40-37)17-15-28-35(43)29-18-23-10-7-8-11-24(23)19-30(29)36(28)44/h7-22H,1-6H3/b33-17+
InChIKeyZQOXADXXCMJZTD-ATZGPIRCSA-N
MW594.72 g/mol
LogP8.47
Rot. Bonds5

About 2-[(2E)-2-[1-[2,6-di(propan-2-yl)phenyl]-6-methoxy-3-methylimidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione

2-[(2E)-2-[1-[2,6-di(propan-2-yl)phenyl]-6-methoxy-3-methylimidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 170018632) has the molecular formula C38H34N4O3 and a molecular weight of 594.72 g/mol. Its IUPAC name is 2-[(2E)-2-[1-[2,6-di(propan-2-yl)phenyl]-6-methoxy-3-methylimidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[(2E)-2-[1-[2,6-di(propan-2-yl)phenyl]-6-methoxy-3-methylimidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID170018632
Molecular FormulaC38H34N4O3
Molecular Weight594.72 g/mol
Exact Mass594.26
IUPAC Name2-[(2E)-2-[1-[2,6-di(propan-2-yl)phenyl]-6-methoxy-3-methylimidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCOc1ccc2nc3c(nc2c1)N(C)/C(=C\C=C1C(=O)c2cc4ccccc4cc2C1=O)N3c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C38H34N4O3/c1-21(2)26-12-9-13-27(22(3)4)34(26)42-33(41(5)37-38(42)39-31-16-14-25(45-6)20-32(31)40-37)17-15-28-35(43)29-18-23-10-7-8-11-24(23)19-30(29)36(28)44/h7-22H,1-6H3/b33-17+
InChIKeyZQOXADXXCMJZTD-ATZGPIRCSA-N
XLogP8.47
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[1-[2,6-di(propan-2-yl)phenyl]-6-methoxy-3-methylimidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[(2E)-2-[1-[2,6-di(propan-2-yl)phenyl]-6-methoxy-3-methylimidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione (CID 170018632) is 2-[(2E)-2-[1-[2,6-di(propan-2-yl)phenyl]-6-methoxy-3-methylimidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[(2E)-2-[1-[2,6-di(propan-2-yl)phenyl]-6-methoxy-3-methylimidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[(2E)-2-[1-[2,6-di(propan-2-yl)phenyl]-6-methoxy-3-methylimidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione is COc1ccc2nc3c(nc2c1)N(C)/C(=C\C=C1C(=O)c2cc4ccccc4cc2C1=O)N3c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 2-[(2E)-2-[1-[2,6-di(propan-2-yl)phenyl]-6-methoxy-3-methylimidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is ZQOXADXXCMJZTD-ATZGPIRCSA-N. The full InChI is InChI=1S/C38H34N4O3/c1-21(2)26-12-9-13-27(22(3)4)34(26)42-33(41(5)37-38(42)39-31-16-14-25(45-6)20-32(31)40-37)17-15-28-35(43)29-18-23-10-7-8-11-24(23)19-30(29)36(28)44/h7-22H,1-6H3/b33-17+.
What are the key properties of 2-[(2E)-2-[1-[2,6-di(propan-2-yl)phenyl]-6-methoxy-3-methylimidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[(2E)-2-[1-[2,6-di(propan-2-yl)phenyl]-6-methoxy-3-methylimidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 594.72 g/mol, XLogP of 8.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[1-[2,6-di(propan-2-yl)phenyl]-6-methoxy-3-methylimidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 170018632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).