butyl 3-[3-[(2-butoxy-2-oxoethyl)-[(2-chloro-4-hydroxyphenyl)methyl]amino]-3-oxopropyl]benzoate

C27H34ClNO6 — CID 89451943

IUPACbutyl 3-[3-[(2-butoxy-2-oxoethyl)-[(2-chloro-4-hydroxyphenyl)methyl]amino]-3-oxopropyl]benzoate
SMILESCCCCOC(=O)CN(Cc1ccc(O)cc1Cl)C(=O)CCc1cccc(C(=O)OCCCC)c1
InChIInChI=1S/C27H34ClNO6/c1-3-5-14-34-26(32)19-29(18-22-11-12-23(30)17-24(22)28)25(31)13-10-20-8-7-9-21(16-20)27(33)35-15-6-4-2/h7-9,11-12,16-17,30H,3-6,10,13-15,18-19H2,1-2H3
InChIKeyUSTSSJZMHXJZAF-UHFFFAOYSA-N
MW504.02 g/mol
LogP5.31
Rot. Bonds14

About butyl 3-[3-[(2-butoxy-2-oxoethyl)-[(2-chloro-4-hydroxyphenyl)methyl]amino]-3-oxopropyl]benzoate

butyl 3-[3-[(2-butoxy-2-oxoethyl)-[(2-chloro-4-hydroxyphenyl)methyl]amino]-3-oxopropyl]benzoate (PubChem CID 89451943) has the molecular formula C27H34ClNO6 and a molecular weight of 504.02 g/mol. Its IUPAC name is butyl 3-[3-[(2-butoxy-2-oxoethyl)-[(2-chloro-4-hydroxyphenyl)methyl]amino]-3-oxopropyl]benzoate.

Molecular Properties

Compound Namebutyl 3-[3-[(2-butoxy-2-oxoethyl)-[(2-chloro-4-hydroxyphenyl)methyl]amino]-3-oxopropyl]benzoate
PubChem CID89451943
Molecular FormulaC27H34ClNO6
Molecular Weight504.02 g/mol
Exact Mass503.21
IUPAC Namebutyl 3-[3-[(2-butoxy-2-oxoethyl)-[(2-chloro-4-hydroxyphenyl)methyl]amino]-3-oxopropyl]benzoate
SMILESCCCCOC(=O)CN(Cc1ccc(O)cc1Cl)C(=O)CCc1cccc(C(=O)OCCCC)c1
InChIInChI=1S/C27H34ClNO6/c1-3-5-14-34-26(32)19-29(18-22-11-12-23(30)17-24(22)28)25(31)13-10-20-8-7-9-21(16-20)27(33)35-15-6-4-2/h7-9,11-12,16-17,30H,3-6,10,13-15,18-19H2,1-2H3
InChIKeyUSTSSJZMHXJZAF-UHFFFAOYSA-N
XLogP5.31
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.02
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 3-[3-[(2-butoxy-2-oxoethyl)-[(2-chloro-4-hydroxyphenyl)methyl]amino]-3-oxopropyl]benzoate with MolForge

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Related Compounds

2-[(3-butoxycarbonylphenyl)methyl-[2-(2-chloro-4-hydroxy-N-methylanilino)acetyl]amino]acetic acid
CID 89451814
butyl 3-(2-amino-2-sulfanylideneethyl)benzoate
CID 82179722
butyl 2-[(3-butylbenzoyl)-propan-2-ylamino]acetate
CID 23465162
propyl 3-(3-hydroxypropyl)benzoate
CID 10443536
2-decoxyethyl 3-butylbenzoate
CID 140608717
ethyl 3-(4-oxobutyl)benzoate
CID 23468111
ethyl acetate;ethyl 3-butylbenzoate
CID 158218929
(5Z,8Z,11Z,14Z)-N,N-bis[(2-chloro-4-hydroxyphenyl)methyl]icosa-5,8,11,14-tetraenamide
CID 11706947
3-phenylpropyl 3-hydroxybenzoate
CID 16641326
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964
(3-butylbenzoyl) 3-butylbenzoate
CID 139993178
ethyl 2-[3-(3-methylphenyl)propanoyl-propylamino]acetate
CID 61073689

Frequently Asked Questions

What is the IUPAC name of butyl 3-[3-[(2-butoxy-2-oxoethyl)-[(2-chloro-4-hydroxyphenyl)methyl]amino]-3-oxopropyl]benzoate?
The IUPAC name of butyl 3-[3-[(2-butoxy-2-oxoethyl)-[(2-chloro-4-hydroxyphenyl)methyl]amino]-3-oxopropyl]benzoate (CID 89451943) is butyl 3-[3-[(2-butoxy-2-oxoethyl)-[(2-chloro-4-hydroxyphenyl)methyl]amino]-3-oxopropyl]benzoate.
What is the SMILES notation for butyl 3-[3-[(2-butoxy-2-oxoethyl)-[(2-chloro-4-hydroxyphenyl)methyl]amino]-3-oxopropyl]benzoate?
The canonical SMILES for butyl 3-[3-[(2-butoxy-2-oxoethyl)-[(2-chloro-4-hydroxyphenyl)methyl]amino]-3-oxopropyl]benzoate is CCCCOC(=O)CN(Cc1ccc(O)cc1Cl)C(=O)CCc1cccc(C(=O)OCCCC)c1.
What is the InChIKey of butyl 3-[3-[(2-butoxy-2-oxoethyl)-[(2-chloro-4-hydroxyphenyl)methyl]amino]-3-oxopropyl]benzoate?
The InChIKey is USTSSJZMHXJZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClNO6/c1-3-5-14-34-26(32)19-29(18-22-11-12-23(30)17-24(22)28)25(31)13-10-20-8-7-9-21(16-20)27(33)35-15-6-4-2/h7-9,11-12,16-17,30H,3-6,10,13-15,18-19H2,1-2H3.
What are the key properties of butyl 3-[3-[(2-butoxy-2-oxoethyl)-[(2-chloro-4-hydroxyphenyl)methyl]amino]-3-oxopropyl]benzoate?
butyl 3-[3-[(2-butoxy-2-oxoethyl)-[(2-chloro-4-hydroxyphenyl)methyl]amino]-3-oxopropyl]benzoate has a molecular weight of 504.02 g/mol, XLogP of 5.31, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[3-[(2-butoxy-2-oxoethyl)-[(2-chloro-4-hydroxyphenyl)methyl]amino]-3-oxopropyl]benzoate is sourced from PubChem (CID 89451943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).