2-[1-[2-[(2E)-5-(dimethylamino)hexa-2,5-dien-3-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid;ethane;propane

C33H46N2O4 — CID 166111587

About 2-[1-[2-[(2E)-5-(dimethylamino)hexa-2,5-dien-3-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid;ethane;propane

2-[1-[2-[(2E)-5-(dimethylamino)hexa-2,5-dien-3-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid;ethane;propane (PubChem CID 166111587) has the molecular formula C33H46N2O4 and a molecular weight of 534.74 g/mol. Its IUPAC name is 2-[1-[2-[(2E)-5-(dimethylamino)hexa-2,5-dien-3-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid;ethane;propane.

Molecular Properties

• Compound Name: 2-[1-[2-[(2E)-5-(dimethylamino)hexa-2,5-dien-3-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid;ethane;propane
• PubChem CID: 166111587
• Molecular Formula: C33H46N2O4
• Molecular Weight: 534.74 g/mol
• Exact Mass: 534.35
• IUPAC Name: 2-[1-[2-[(2E)-5-(dimethylamino)hexa-2,5-dien-3-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid;ethane;propane
• SMILES: C=C(C/C(=C\C)c1oc2c(C(C)Nc3ccccc3C(=O)O)cc(C)cc2c(=O)c1C)N(C)C.CC.CCC
• InChI: InChI=1S/C28H32N2O4.C3H8.C2H6/c1-8-20(15-17(3)30(6)7)26-18(4)25(31)23-14-16(2)13-22(27(23)34-26)19(5)29-24-12-10-9-11-21(24)28(32)33;1-3-2;1-2/h8-14,19,29H,3,15H2,1-2,4-7H3,(H,32,33);3H2,1-2H3;1-2H3/b20-8+
• InChIKey: HOGLJZFZEBVNBU-SQSPUQIPSA-N
• XLogP: 8.59
• TPSA: 82.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.74
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(2E)-5-(dimethylamino)hexa-2,5-dien-3-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid;ethane;propane?

The IUPAC name of 2-[1-[2-[(2E)-5-(dimethylamino)hexa-2,5-dien-3-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid;ethane;propane (CID 166111587) is 2-[1-[2-[(2E)-5-(dimethylamino)hexa-2,5-dien-3-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid;ethane;propane.

What is the SMILES notation for 2-[1-[2-[(2E)-5-(dimethylamino)hexa-2,5-dien-3-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid;ethane;propane?

The canonical SMILES for 2-[1-[2-[(2E)-5-(dimethylamino)hexa-2,5-dien-3-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid;ethane;propane is C=C(C/C(=C\C)c1oc2c(C(C)Nc3ccccc3C(=O)O)cc(C)cc2c(=O)c1C)N(C)C.CC.CCC.

What is the InChIKey of 2-[1-[2-[(2E)-5-(dimethylamino)hexa-2,5-dien-3-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid;ethane;propane?

The InChIKey is HOGLJZFZEBVNBU-SQSPUQIPSA-N. The full InChI is InChI=1S/C28H32N2O4.C3H8.C2H6/c1-8-20(15-17(3)30(6)7)26-18(4)25(31)23-14-16(2)13-22(27(23)34-26)19(5)29-24-12-10-9-11-21(24)28(32)33;1-3-2;1-2/h8-14,19,29H,3,15H2,1-2,4-7H3,(H,32,33);3H2,1-2H3;1-2H3/b20-8+;;.

What are the key properties of 2-[1-[2-[(2E)-5-(dimethylamino)hexa-2,5-dien-3-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid;ethane;propane?

2-[1-[2-[(2E)-5-(dimethylamino)hexa-2,5-dien-3-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid;ethane;propane has a molecular weight of 534.74 g/mol, XLogP of 8.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[(2E)-5-(dimethylamino)hexa-2,5-dien-3-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid;ethane;propane is sourced from PubChem (CID 166111587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).