4-butoxy-3-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid

C30H27NO5 — CID 10576732

IUPAC4-butoxy-3-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
SMILESCCCCOc1ccc(C(=O)O)cc1C(=O)/C=C/c1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C30H27NO5/c1-2-3-17-35-29-16-13-23(30(33)34)19-26(29)28(32)15-11-21-7-6-9-25(18-21)36-20-24-14-12-22-8-4-5-10-27(22)31-24/h4-16,18-19H,2-3,17,20H2,1H3,(H,33,34)/b15-11+
InChIKeyWEWBWUMLTYFQDQ-RVDMUPIBSA-N
MW481.55 g/mol
LogP6.59
Rot. Bonds11

About 4-butoxy-3-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid

4-butoxy-3-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid (PubChem CID 10576732) has the molecular formula C30H27NO5 and a molecular weight of 481.55 g/mol. Its IUPAC name is 4-butoxy-3-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name4-butoxy-3-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
PubChem CID10576732
Molecular FormulaC30H27NO5
Molecular Weight481.55 g/mol
Exact Mass481.19
IUPAC Name4-butoxy-3-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
SMILESCCCCOc1ccc(C(=O)O)cc1C(=O)/C=C/c1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C30H27NO5/c1-2-3-17-35-29-16-13-23(30(33)34)19-26(29)28(32)15-11-21-7-6-9-25(18-21)36-20-24-14-12-22-8-4-5-10-27(22)31-24/h4-16,18-19H,2-3,17,20H2,1H3,(H,33,34)/b15-11+
InChIKeyWEWBWUMLTYFQDQ-RVDMUPIBSA-N
XLogP6.59
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid?
The IUPAC name of 4-butoxy-3-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid (CID 10576732) is 4-butoxy-3-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid.
What is the SMILES notation for 4-butoxy-3-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid?
The canonical SMILES for 4-butoxy-3-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid is CCCCOc1ccc(C(=O)O)cc1C(=O)/C=C/c1cccc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 4-butoxy-3-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid?
The InChIKey is WEWBWUMLTYFQDQ-RVDMUPIBSA-N. The full InChI is InChI=1S/C30H27NO5/c1-2-3-17-35-29-16-13-23(30(33)34)19-26(29)28(32)15-11-21-7-6-9-25(18-21)36-20-24-14-12-22-8-4-5-10-27(22)31-24/h4-16,18-19H,2-3,17,20H2,1H3,(H,33,34)/b15-11+.
What are the key properties of 4-butoxy-3-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid?
4-butoxy-3-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid has a molecular weight of 481.55 g/mol, XLogP of 6.59, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 10576732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).