butane;tert-butyl 3-[4-[4-(hydroxymethoxy)benzoyl]phenyl]prop-2-enoate

C25H32O5 — CID 170308257

IUPACbutane;tert-butyl 3-[4-[4-(hydroxymethoxy)benzoyl]phenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1ccc(C(=O)c2ccc(OCO)cc2)cc1.CCCC
InChIInChI=1S/C21H22O5.C4H10/c1-21(2,3)26-19(23)13-6-15-4-7-16(8-5-15)20(24)17-9-11-18(12-10-17)25-14-22;1-3-4-2/h4-13,22H,14H2,1-3H3;3-4H2,1-2H3
InChIKeyRTMWNGNZTNOSQC-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.41
Rot. Bonds7

About butane;tert-butyl 3-[4-[4-(hydroxymethoxy)benzoyl]phenyl]prop-2-enoate

butane;tert-butyl 3-[4-[4-(hydroxymethoxy)benzoyl]phenyl]prop-2-enoate (PubChem CID 170308257) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is butane;tert-butyl 3-[4-[4-(hydroxymethoxy)benzoyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namebutane;tert-butyl 3-[4-[4-(hydroxymethoxy)benzoyl]phenyl]prop-2-enoate
PubChem CID170308257
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Namebutane;tert-butyl 3-[4-[4-(hydroxymethoxy)benzoyl]phenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1ccc(C(=O)c2ccc(OCO)cc2)cc1.CCCC
InChIInChI=1S/C21H22O5.C4H10/c1-21(2,3)26-19(23)13-6-15-4-7-16(8-5-15)20(24)17-9-11-18(12-10-17)25-14-22;1-3-4-2/h4-13,22H,14H2,1-3H3;3-4H2,1-2H3
InChIKeyRTMWNGNZTNOSQC-UHFFFAOYSA-N
XLogP5.41
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butane;tert-butyl 3-[4-[4-(hydroxymethoxy)benzoyl]phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[4-[4-(3-hydroxypropoxy)benzoyl]phenyl]prop-2-enoate
CID 154396740
tert-butyl 3-[4-[4-(8-hydroxyoctoxy)benzoyl]phenyl]prop-2-enoate
CID 154344431
tert-butyl (E)-3-[4-(4-pentoxyphenyl)phenyl]prop-2-enoate
CID 22925871
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate
CID 101415549
tert-butyl 3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate
CID 69301263
tert-butyl (E)-3-[4-[1,1-bis(4-acetyloxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoate
CID 86623314
methyl (E)-3-[4-[4-(6-hydroxyhexoxy)benzoyl]phenyl]prop-2-enoate
CID 90399471
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639
tert-butyl 3-(4-formylphenyl)prop-2-enoate
CID 54147604
tert-butyl (E)-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 130331817
tert-butyl (E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoate
CID 89400379

Frequently Asked Questions

What is the IUPAC name of butane;tert-butyl 3-[4-[4-(hydroxymethoxy)benzoyl]phenyl]prop-2-enoate?
The IUPAC name of butane;tert-butyl 3-[4-[4-(hydroxymethoxy)benzoyl]phenyl]prop-2-enoate (CID 170308257) is butane;tert-butyl 3-[4-[4-(hydroxymethoxy)benzoyl]phenyl]prop-2-enoate.
What is the SMILES notation for butane;tert-butyl 3-[4-[4-(hydroxymethoxy)benzoyl]phenyl]prop-2-enoate?
The canonical SMILES for butane;tert-butyl 3-[4-[4-(hydroxymethoxy)benzoyl]phenyl]prop-2-enoate is CC(C)(C)OC(=O)C=Cc1ccc(C(=O)c2ccc(OCO)cc2)cc1.CCCC.
What is the InChIKey of butane;tert-butyl 3-[4-[4-(hydroxymethoxy)benzoyl]phenyl]prop-2-enoate?
The InChIKey is RTMWNGNZTNOSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5.C4H10/c1-21(2,3)26-19(23)13-6-15-4-7-16(8-5-15)20(24)17-9-11-18(12-10-17)25-14-22;1-3-4-2/h4-13,22H,14H2,1-3H3;3-4H2,1-2H3.
What are the key properties of butane;tert-butyl 3-[4-[4-(hydroxymethoxy)benzoyl]phenyl]prop-2-enoate?
butane;tert-butyl 3-[4-[4-(hydroxymethoxy)benzoyl]phenyl]prop-2-enoate has a molecular weight of 412.53 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;tert-butyl 3-[4-[4-(hydroxymethoxy)benzoyl]phenyl]prop-2-enoate is sourced from PubChem (CID 170308257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).