(2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-2-thiophen-2-ylacetic acid

C29H28N2O4S — CID 10649058

IUPAC(2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-2-thiophen-2-ylacetic acid
SMILESO=C(O)/C(=N\OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)c1cccs1
InChIInChI=1S/C29H28N2O4S/c32-29(33)27(26-11-6-18-36-26)31-35-28(21-8-2-1-3-9-21)22-13-16-24(17-14-22)34-19-23-15-12-20-7-4-5-10-25(20)30-23/h4-7,10-18,21,28H,1-3,8-9,19H2,(H,32,33)/b31-27-
InChIKeyUZOHPPMWSZBDPD-QVTSOHHYSA-N
MW500.62 g/mol
LogP7.00
Rot. Bonds9

About (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-2-thiophen-2-ylacetic acid

(2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-2-thiophen-2-ylacetic acid (PubChem CID 10649058) has the molecular formula C29H28N2O4S and a molecular weight of 500.62 g/mol. Its IUPAC name is (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name(2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-2-thiophen-2-ylacetic acid
PubChem CID10649058
Molecular FormulaC29H28N2O4S
Molecular Weight500.62 g/mol
Exact Mass500.18
IUPAC Name(2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-2-thiophen-2-ylacetic acid
SMILESO=C(O)/C(=N\OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)c1cccs1
InChIInChI=1S/C29H28N2O4S/c32-29(33)27(26-11-6-18-36-26)31-35-28(21-8-2-1-3-9-21)22-13-16-24(17-14-22)34-19-23-15-12-20-7-4-5-10-25(20)30-23/h4-7,10-18,21,28H,1-3,8-9,19H2,(H,32,33)/b31-27-
InChIKeyUZOHPPMWSZBDPD-QVTSOHHYSA-N
XLogP7.00
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-2-thiophen-2-ylacetic acid?
The IUPAC name of (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-2-thiophen-2-ylacetic acid (CID 10649058) is (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-2-thiophen-2-ylacetic acid.
What is the SMILES notation for (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-2-thiophen-2-ylacetic acid?
The canonical SMILES for (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-2-thiophen-2-ylacetic acid is O=C(O)/C(=N\OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)c1cccs1.
What is the InChIKey of (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-2-thiophen-2-ylacetic acid?
The InChIKey is UZOHPPMWSZBDPD-QVTSOHHYSA-N. The full InChI is InChI=1S/C29H28N2O4S/c32-29(33)27(26-11-6-18-36-26)31-35-28(21-8-2-1-3-9-21)22-13-16-24(17-14-22)34-19-23-15-12-20-7-4-5-10-25(20)30-23/h4-7,10-18,21,28H,1-3,8-9,19H2,(H,32,33)/b31-27-.
What are the key properties of (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-2-thiophen-2-ylacetic acid?
(2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-2-thiophen-2-ylacetic acid has a molecular weight of 500.62 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 10649058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).