dipropyl 2-(N-(4-phenoxyphenyl)anilino)propanedioate

C27H29NO5 — CID 170230405

IUPACdipropyl 2-(N-(4-phenoxyphenyl)anilino)propanedioate
SMILESCCCOC(=O)C(C(=O)OCCC)N(c1ccccc1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H29NO5/c1-3-19-31-26(29)25(27(30)32-20-4-2)28(21-11-7-5-8-12-21)22-15-17-24(18-16-22)33-23-13-9-6-10-14-23/h5-18,25H,3-4,19-20H2,1-2H3
InChIKeyCCHZTPSIMJWFPI-UHFFFAOYSA-N
MW447.53 g/mol
LogP5.89
Rot. Bonds11

About dipropyl 2-(N-(4-phenoxyphenyl)anilino)propanedioate

dipropyl 2-(N-(4-phenoxyphenyl)anilino)propanedioate (PubChem CID 170230405) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is dipropyl 2-(N-(4-phenoxyphenyl)anilino)propanedioate.

Molecular Properties

Compound Namedipropyl 2-(N-(4-phenoxyphenyl)anilino)propanedioate
PubChem CID170230405
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Namedipropyl 2-(N-(4-phenoxyphenyl)anilino)propanedioate
SMILESCCCOC(=O)C(C(=O)OCCC)N(c1ccccc1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H29NO5/c1-3-19-31-26(29)25(27(30)32-20-4-2)28(21-11-7-5-8-12-21)22-15-17-24(18-16-22)33-23-13-9-6-10-14-23/h5-18,25H,3-4,19-20H2,1-2H3
InChIKeyCCHZTPSIMJWFPI-UHFFFAOYSA-N
XLogP5.89
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dipropyl 2-phenoxybutanedioate
CID 139989420
propyl (2R)-2-phenylpropanoate
CID 14926551
4-O-[(4-phenoxyphenyl)methyl] 1-O-propyl (E)-but-2-enedioate
CID 91743214
(2S)-2-(4-phenoxy-N-propylanilino)butanoic acid
CID 100521174
propyl 2-methoxy-2-phenoxyacetate
CID 139936534
propyl N-phenyl-N-propan-2-ylcarbamate
CID 71384708
dipropyl 2-[1-(3-phenoxyphenyl)ethylideneamino]propanedioate
CID 156787681
N'-(4-dodecoxyphenyl)-N'-(4-phenoxyphenyl)oxamide
CID 91227714
methyl 2-(4-phenoxyphenyl)butanoate
CID 141066175
ethyl 2-fluoro-2-(4-phenoxyphenoxy)acetate
CID 79361865
methyl (2S)-2-(N-benzyl-4-phenoxyanilino)butanoate
CID 169324705
dipropyl 2,3-diethyl-2,3-diphenoxybutanedioate
CID 139989411

Frequently Asked Questions

What is the IUPAC name of dipropyl 2-(N-(4-phenoxyphenyl)anilino)propanedioate?
The IUPAC name of dipropyl 2-(N-(4-phenoxyphenyl)anilino)propanedioate (CID 170230405) is dipropyl 2-(N-(4-phenoxyphenyl)anilino)propanedioate.
What is the SMILES notation for dipropyl 2-(N-(4-phenoxyphenyl)anilino)propanedioate?
The canonical SMILES for dipropyl 2-(N-(4-phenoxyphenyl)anilino)propanedioate is CCCOC(=O)C(C(=O)OCCC)N(c1ccccc1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of dipropyl 2-(N-(4-phenoxyphenyl)anilino)propanedioate?
The InChIKey is CCHZTPSIMJWFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5/c1-3-19-31-26(29)25(27(30)32-20-4-2)28(21-11-7-5-8-12-21)22-15-17-24(18-16-22)33-23-13-9-6-10-14-23/h5-18,25H,3-4,19-20H2,1-2H3.
What are the key properties of dipropyl 2-(N-(4-phenoxyphenyl)anilino)propanedioate?
dipropyl 2-(N-(4-phenoxyphenyl)anilino)propanedioate has a molecular weight of 447.53 g/mol, XLogP of 5.89, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 2-(N-(4-phenoxyphenyl)anilino)propanedioate is sourced from PubChem (CID 170230405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).