2-chloro-N-[[5-(4-fluoro-5-formyl-2-methylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide

C28H29ClFNO4 — CID 89092796

IUPAC2-chloro-N-[[5-(4-fluoro-5-formyl-2-methylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NCc2cc(-c3cc(C=O)c(F)cc3C)ccc2OCCC)c(Cl)c1
InChIInChI=1S/C28H29ClFNO4/c1-4-10-34-22-7-8-23(25(29)15-22)28(33)31-16-20-13-19(6-9-27(20)35-11-5-2)24-14-21(17-32)26(30)12-18(24)3/h6-9,12-15,17H,4-5,10-11,16H2,1-3H3,(H,31,33)
InChIKeyBVXMZMRQMWFTNE-UHFFFAOYSA-N
MW497.99 g/mol
LogP6.77
Rot. Bonds11

About 2-chloro-N-[[5-(4-fluoro-5-formyl-2-methylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide

2-chloro-N-[[5-(4-fluoro-5-formyl-2-methylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide (PubChem CID 89092796) has the molecular formula C28H29ClFNO4 and a molecular weight of 497.99 g/mol. Its IUPAC name is 2-chloro-N-[[5-(4-fluoro-5-formyl-2-methylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide.

Molecular Properties

Compound Name2-chloro-N-[[5-(4-fluoro-5-formyl-2-methylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide
PubChem CID89092796
Molecular FormulaC28H29ClFNO4
Molecular Weight497.99 g/mol
Exact Mass497.18
IUPAC Name2-chloro-N-[[5-(4-fluoro-5-formyl-2-methylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NCc2cc(-c3cc(C=O)c(F)cc3C)ccc2OCCC)c(Cl)c1
InChIInChI=1S/C28H29ClFNO4/c1-4-10-34-22-7-8-23(25(29)15-22)28(33)31-16-20-13-19(6-9-27(20)35-11-5-2)24-14-21(17-32)26(30)12-18(24)3/h6-9,12-15,17H,4-5,10-11,16H2,1-3H3,(H,31,33)
InChIKeyBVXMZMRQMWFTNE-UHFFFAOYSA-N
XLogP6.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.99
LogP ≤ 56.77
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-propoxyphenyl]methyl]-4-propoxybenzamide
CID 89092745
3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid
CID 59219230
2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propoxybenzamide
CID 89092645
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
2,4-dichloro-N-[[5-(2-fluoro-3-formylphenyl)-2-methoxyphenyl]methyl]benzamide
CID 89092722
4-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid
CID 59219070
2,4-dichloro-N-[[5-(2-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]benzamide
CID 89092609
2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propan-2-yloxybenzamide
CID 89092679
[2-[[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-ethoxyphenyl]methyl]oxolan-2-yl] hydrogen carbonate
CID 67957910
5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-methylbenzoic acid
CID 46880012
2-fluoro-5-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]-4-methylbenzoic acid
CID 59218976

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[5-(4-fluoro-5-formyl-2-methylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide?
The IUPAC name of 2-chloro-N-[[5-(4-fluoro-5-formyl-2-methylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide (CID 89092796) is 2-chloro-N-[[5-(4-fluoro-5-formyl-2-methylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide.
What is the SMILES notation for 2-chloro-N-[[5-(4-fluoro-5-formyl-2-methylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide?
The canonical SMILES for 2-chloro-N-[[5-(4-fluoro-5-formyl-2-methylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NCc2cc(-c3cc(C=O)c(F)cc3C)ccc2OCCC)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[[5-(4-fluoro-5-formyl-2-methylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide?
The InChIKey is BVXMZMRQMWFTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFNO4/c1-4-10-34-22-7-8-23(25(29)15-22)28(33)31-16-20-13-19(6-9-27(20)35-11-5-2)24-14-21(17-32)26(30)12-18(24)3/h6-9,12-15,17H,4-5,10-11,16H2,1-3H3,(H,31,33).
What are the key properties of 2-chloro-N-[[5-(4-fluoro-5-formyl-2-methylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide?
2-chloro-N-[[5-(4-fluoro-5-formyl-2-methylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide has a molecular weight of 497.99 g/mol, XLogP of 6.77, 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-(4-fluoro-5-formyl-2-methylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide is sourced from PubChem (CID 89092796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).