ethyl 1-[4-[4-(3-formylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]cyclopropane-1-carboxylate

C27H28O4S — CID 144984330

IUPACethyl 1-[4-[4-(3-formylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4sccc4C=O)c(OC(C)(C)C)c3)cc2)CC1
InChIInChI=1S/C27H28O4S/c1-5-30-25(29)27(13-14-27)21-9-6-18(7-10-21)19-8-11-22(23(16-19)31-26(2,3)4)24-20(17-28)12-15-32-24/h6-12,15-17H,5,13-14H2,1-4H3
InChIKeyNSRGXSMRQUHJSG-UHFFFAOYSA-N
MW448.58 g/mol
LogP6.67
Rot. Bonds7

About ethyl 1-[4-[4-(3-formylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[4-(3-formylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 144984330) has the molecular formula C27H28O4S and a molecular weight of 448.58 g/mol. Its IUPAC name is ethyl 1-[4-[4-(3-formylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-(3-formylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID144984330
Molecular FormulaC27H28O4S
Molecular Weight448.58 g/mol
Exact Mass448.17
IUPAC Nameethyl 1-[4-[4-(3-formylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4sccc4C=O)c(OC(C)(C)C)c3)cc2)CC1
InChIInChI=1S/C27H28O4S/c1-5-30-25(29)27(13-14-27)21-9-6-18(7-10-21)19-8-11-22(23(16-19)31-26(2,3)4)24-20(17-28)12-15-32-24/h6-12,15-17H,5,13-14H2,1-4H3
InChIKeyNSRGXSMRQUHJSG-UHFFFAOYSA-N
XLogP6.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.58
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-(3-formylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[4-(3-formylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]cyclopropane-1-carboxylate (CID 144984330) is ethyl 1-[4-[4-(3-formylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-(3-formylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-(3-formylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4sccc4C=O)c(OC(C)(C)C)c3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[4-(3-formylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is NSRGXSMRQUHJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O4S/c1-5-30-25(29)27(13-14-27)21-9-6-18(7-10-21)19-8-11-22(23(16-19)31-26(2,3)4)24-20(17-28)12-15-32-24/h6-12,15-17H,5,13-14H2,1-4H3.
What are the key properties of ethyl 1-[4-[4-(3-formylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[4-(3-formylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 448.58 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-(3-formylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 144984330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).