ethyl 4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-5-(4-hydroxyphenyl)-2-phenylfuran-3-carboxylate

C34H32O4 — CID 102189790

IUPACethyl 4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-5-(4-hydroxyphenyl)-2-phenylfuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc(-c2ccc(O)cc2)c1-c1cc(C)c2cc(C(C)C)ccc(C)c1-2
InChIInChI=1S/C34H32O4/c1-6-37-34(36)31-30(28-18-22(5)27-19-25(20(2)3)13-12-21(4)29(27)28)32(24-14-16-26(35)17-15-24)38-33(31)23-10-8-7-9-11-23/h7-20,35H,6H2,1-5H3
InChIKeyQKECOFIZZZILGN-UHFFFAOYSA-N
MW504.63 g/mol
LogP9.01
Rot. Bonds6

About ethyl 4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-5-(4-hydroxyphenyl)-2-phenylfuran-3-carboxylate

ethyl 4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-5-(4-hydroxyphenyl)-2-phenylfuran-3-carboxylate (PubChem CID 102189790) has the molecular formula C34H32O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is ethyl 4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-5-(4-hydroxyphenyl)-2-phenylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-5-(4-hydroxyphenyl)-2-phenylfuran-3-carboxylate
PubChem CID102189790
Molecular FormulaC34H32O4
Molecular Weight504.63 g/mol
Exact Mass504.23
IUPAC Nameethyl 4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-5-(4-hydroxyphenyl)-2-phenylfuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc(-c2ccc(O)cc2)c1-c1cc(C)c2cc(C(C)C)ccc(C)c1-2
InChIInChI=1S/C34H32O4/c1-6-37-34(36)31-30(28-18-22(5)27-19-25(20(2)3)13-12-21(4)29(27)28)32(24-14-16-26(35)17-15-24)38-33(31)23-10-8-7-9-11-23/h7-20,35H,6H2,1-5H3
InChIKeyQKECOFIZZZILGN-UHFFFAOYSA-N
XLogP9.01
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-5-(4-hydroxyphenyl)-2-phenylfuran-3-carboxylate?
The IUPAC name of ethyl 4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-5-(4-hydroxyphenyl)-2-phenylfuran-3-carboxylate (CID 102189790) is ethyl 4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-5-(4-hydroxyphenyl)-2-phenylfuran-3-carboxylate.
What is the SMILES notation for ethyl 4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-5-(4-hydroxyphenyl)-2-phenylfuran-3-carboxylate?
The canonical SMILES for ethyl 4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-5-(4-hydroxyphenyl)-2-phenylfuran-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)oc(-c2ccc(O)cc2)c1-c1cc(C)c2cc(C(C)C)ccc(C)c1-2.
What is the InChIKey of ethyl 4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-5-(4-hydroxyphenyl)-2-phenylfuran-3-carboxylate?
The InChIKey is QKECOFIZZZILGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32O4/c1-6-37-34(36)31-30(28-18-22(5)27-19-25(20(2)3)13-12-21(4)29(27)28)32(24-14-16-26(35)17-15-24)38-33(31)23-10-8-7-9-11-23/h7-20,35H,6H2,1-5H3.
What are the key properties of ethyl 4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-5-(4-hydroxyphenyl)-2-phenylfuran-3-carboxylate?
ethyl 4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-5-(4-hydroxyphenyl)-2-phenylfuran-3-carboxylate has a molecular weight of 504.63 g/mol, XLogP of 9.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-5-(4-hydroxyphenyl)-2-phenylfuran-3-carboxylate is sourced from PubChem (CID 102189790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).