2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide

C27H27ClFNO4 — CID 89092745

IUPAC2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NCc2cc(-c3cc(F)cc(C=O)c3)ccc2OCCC)c(Cl)c1
InChIInChI=1S/C27H27ClFNO4/c1-3-9-33-23-6-7-24(25(28)15-23)27(32)30-16-21-13-19(5-8-26(21)34-10-4-2)20-11-18(17-31)12-22(29)14-20/h5-8,11-15,17H,3-4,9-10,16H2,1-2H3,(H,30,32)
InChIKeyMFGBNXRHIURTIC-UHFFFAOYSA-N
MW483.97 g/mol
LogP6.47
Rot. Bonds11

About 2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide

2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide (PubChem CID 89092745) has the molecular formula C27H27ClFNO4 and a molecular weight of 483.97 g/mol. Its IUPAC name is 2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide.

Molecular Properties

Compound Name2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide
PubChem CID89092745
Molecular FormulaC27H27ClFNO4
Molecular Weight483.97 g/mol
Exact Mass483.16
IUPAC Name2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NCc2cc(-c3cc(F)cc(C=O)c3)ccc2OCCC)c(Cl)c1
InChIInChI=1S/C27H27ClFNO4/c1-3-9-33-23-6-7-24(25(28)15-23)27(32)30-16-21-13-19(5-8-26(21)34-10-4-2)20-11-18(17-31)12-22(29)14-20/h5-8,11-15,17H,3-4,9-10,16H2,1-2H3,(H,30,32)
InChIKeyMFGBNXRHIURTIC-UHFFFAOYSA-N
XLogP6.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.97
LogP ≤ 56.47
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

2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propoxybenzamide
CID 89092645
2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propan-2-yloxybenzamide
CID 89092679
2-chloro-N-[[5-(4-fluoro-5-formyl-2-methylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide
CID 89092796
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
CID 59219172
2-chloro-N-[[5-(3-formylphenyl)-2-hydroxyphenyl]methyl]-4-propoxybenzamide
CID 89092614
3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid
CID 59219230
4-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid
CID 59219070
3-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
CID 91509901
2,4-dichloro-N-[[5-(2-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]benzamide
CID 89092609
2,4-dichloro-N-[[5-(3-formylphenyl)-2-propan-2-yloxyphenyl]methyl]benzamide
CID 89092727
[2-[[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-ethoxyphenyl]methyl]oxolan-2-yl] hydrogen carbonate
CID 67957910
3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22493898

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide?
The IUPAC name of 2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide (CID 89092745) is 2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide.
What is the SMILES notation for 2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide?
The canonical SMILES for 2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NCc2cc(-c3cc(F)cc(C=O)c3)ccc2OCCC)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide?
The InChIKey is MFGBNXRHIURTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFNO4/c1-3-9-33-23-6-7-24(25(28)15-23)27(32)30-16-21-13-19(5-8-26(21)34-10-4-2)20-11-18(17-31)12-22(29)14-20/h5-8,11-15,17H,3-4,9-10,16H2,1-2H3,(H,30,32).
What are the key properties of 2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide?
2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide has a molecular weight of 483.97 g/mol, XLogP of 6.47, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide is sourced from PubChem (CID 89092745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).