(2E,3Z)-3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]-2-ethylidenehexa-3,5-dienoic acid

C27H23NO4 — CID 130178917

IUPAC(2E,3Z)-3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]-2-ethylidenehexa-3,5-dienoic acid
SMILESC=C/C=C(C(=C/C)\C(=O)O)/c1c2ccc(N(C)C)cc2oc2c1ccc1cc(=O)ccc12
InChIInChI=1S/C27H23NO4/c1-5-7-21(19(6-2)27(30)31)25-22-12-9-17(28(3)4)15-24(22)32-26-20-13-10-18(29)14-16(20)8-11-23(25)26/h5-15H,1H2,2-4H3,(H,30,31)/b19-6+,21-7+
InChIKeyXIWVGJSSSWLQRY-RYZOKDPBSA-N
MW425.48 g/mol
LogP5.77
Rot. Bonds5

About (2E,3Z)-3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]-2-ethylidenehexa-3,5-dienoic acid

(2E,3Z)-3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]-2-ethylidenehexa-3,5-dienoic acid (PubChem CID 130178917) has the molecular formula C27H23NO4 and a molecular weight of 425.48 g/mol. Its IUPAC name is (2E,3Z)-3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]-2-ethylidenehexa-3,5-dienoic acid.

Molecular Properties

Compound Name(2E,3Z)-3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]-2-ethylidenehexa-3,5-dienoic acid
PubChem CID130178917
Molecular FormulaC27H23NO4
Molecular Weight425.48 g/mol
Exact Mass425.16
IUPAC Name(2E,3Z)-3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]-2-ethylidenehexa-3,5-dienoic acid
SMILESC=C/C=C(C(=C/C)\C(=O)O)/c1c2ccc(N(C)C)cc2oc2c1ccc1cc(=O)ccc12
InChIInChI=1S/C27H23NO4/c1-5-7-21(19(6-2)27(30)31)25-22-12-9-17(28(3)4)15-24(22)32-26-20-13-10-18(29)14-16(20)8-11-23(25)26/h5-15H,1H2,2-4H3,(H,30,31)/b19-6+,21-7+
InChIKeyXIWVGJSSSWLQRY-RYZOKDPBSA-N
XLogP5.77
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]-2-ethylidenehexa-3,5-dienoic acid?
The IUPAC name of (2E,3Z)-3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]-2-ethylidenehexa-3,5-dienoic acid (CID 130178917) is (2E,3Z)-3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]-2-ethylidenehexa-3,5-dienoic acid.
What is the SMILES notation for (2E,3Z)-3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]-2-ethylidenehexa-3,5-dienoic acid?
The canonical SMILES for (2E,3Z)-3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]-2-ethylidenehexa-3,5-dienoic acid is C=C/C=C(C(=C/C)\C(=O)O)/c1c2ccc(N(C)C)cc2oc2c1ccc1cc(=O)ccc12.
What is the InChIKey of (2E,3Z)-3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]-2-ethylidenehexa-3,5-dienoic acid?
The InChIKey is XIWVGJSSSWLQRY-RYZOKDPBSA-N. The full InChI is InChI=1S/C27H23NO4/c1-5-7-21(19(6-2)27(30)31)25-22-12-9-17(28(3)4)15-24(22)32-26-20-13-10-18(29)14-16(20)8-11-23(25)26/h5-15H,1H2,2-4H3,(H,30,31)/b19-6+,21-7+.
What are the key properties of (2E,3Z)-3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]-2-ethylidenehexa-3,5-dienoic acid?
(2E,3Z)-3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]-2-ethylidenehexa-3,5-dienoic acid has a molecular weight of 425.48 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]-2-ethylidenehexa-3,5-dienoic acid is sourced from PubChem (CID 130178917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).