5-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]furan-2-carbaldehyde

C16H11ClO4 — CID 169333971

IUPAC5-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(-c3ccc(CO)o3)c(Cl)c2)o1
InChIInChI=1S/C16H11ClO4/c17-14-7-10(15-5-2-11(8-18)20-15)1-4-13(14)16-6-3-12(9-19)21-16/h1-8,19H,9H2
InChIKeyVBQZBBFMNFSLSK-UHFFFAOYSA-N
MW302.71 g/mol
LogP4.16
Rot. Bonds4

About 5-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]furan-2-carbaldehyde

5-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]furan-2-carbaldehyde (PubChem CID 169333971) has the molecular formula C16H11ClO4 and a molecular weight of 302.71 g/mol. Its IUPAC name is 5-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]furan-2-carbaldehyde
PubChem CID169333971
Molecular FormulaC16H11ClO4
Molecular Weight302.71 g/mol
Exact Mass302.03
IUPAC Name5-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(-c3ccc(CO)o3)c(Cl)c2)o1
InChIInChI=1S/C16H11ClO4/c17-14-7-10(15-5-2-11(8-18)20-15)1-4-13(14)16-6-3-12(9-19)21-16/h1-8,19H,9H2
InChIKeyVBQZBBFMNFSLSK-UHFFFAOYSA-N
XLogP4.16
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]furan-2-carbaldehyde
CID 169334900
(E)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 28686259
[5-(2-chlorophenyl)furan-2-yl]methanol
CID 4796268
propan-2-yl 3-chloro-4-(5-formylfuran-2-yl)benzoate
CID 94675113
5-(2,3,4-trichlorophenyl)furan-2-carbaldehyde
CID 169332109
5-(4-bromo-2,5-dichlorophenyl)furan-2-carbaldehyde
CID 91674669
(E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]prop-2-enamide
CID 28678367
N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-5-(3,5-dichlorophenyl)furan-2-carboxamide
CID 28670148
5-[3-chloro-4-(cyclopropylmethoxy)phenyl]furan-2-carbaldehyde
CID 169335433
4-chloro-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]benzamide
CID 28667689
5-[4-(2,4-difluorophenyl)phenyl]furan-2-carbaldehyde
CID 169334405
3-[5-(2,4-dichlorophenyl)furan-2-yl]propan-1-ol
CID 170887541

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]furan-2-carbaldehyde?
The IUPAC name of 5-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]furan-2-carbaldehyde (CID 169333971) is 5-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]furan-2-carbaldehyde is O=Cc1ccc(-c2ccc(-c3ccc(CO)o3)c(Cl)c2)o1.
What is the InChIKey of 5-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]furan-2-carbaldehyde?
The InChIKey is VBQZBBFMNFSLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO4/c17-14-7-10(15-5-2-11(8-18)20-15)1-4-13(14)16-6-3-12(9-19)21-16/h1-8,19H,9H2.
What are the key properties of 5-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]furan-2-carbaldehyde?
5-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]furan-2-carbaldehyde has a molecular weight of 302.71 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]furan-2-carbaldehyde is sourced from PubChem (CID 169333971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).