butyl 2-[(8-chloro-3-methoxy-2,5-dioxo-1H-1-benzazepin-4-yl)methyl]prop-2-enoate

C19H20ClNO5 — CID 19027703

IUPACbutyl 2-[(8-chloro-3-methoxy-2,5-dioxo-1H-1-benzazepin-4-yl)methyl]prop-2-enoate
SMILESC=C(Cc1c(OC)c(=O)[nH]c2cc(Cl)ccc2c1=O)C(=O)OCCCC
InChIInChI=1S/C19H20ClNO5/c1-4-5-8-26-19(24)11(2)9-14-16(22)13-7-6-12(20)10-15(13)21-18(23)17(14)25-3/h6-7,10H,2,4-5,8-9H2,1,3H3,(H,21,23)
InChIKeyUTBZKWGMRNQALP-UHFFFAOYSA-N
MW377.82 g/mol
LogP2.99
Rot. Bonds7

About butyl 2-[(8-chloro-3-methoxy-2,5-dioxo-1H-1-benzazepin-4-yl)methyl]prop-2-enoate

butyl 2-[(8-chloro-3-methoxy-2,5-dioxo-1H-1-benzazepin-4-yl)methyl]prop-2-enoate (PubChem CID 19027703) has the molecular formula C19H20ClNO5 and a molecular weight of 377.82 g/mol. Its IUPAC name is butyl 2-[(8-chloro-3-methoxy-2,5-dioxo-1H-1-benzazepin-4-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Namebutyl 2-[(8-chloro-3-methoxy-2,5-dioxo-1H-1-benzazepin-4-yl)methyl]prop-2-enoate
PubChem CID19027703
Molecular FormulaC19H20ClNO5
Molecular Weight377.82 g/mol
Exact Mass377.10
IUPAC Namebutyl 2-[(8-chloro-3-methoxy-2,5-dioxo-1H-1-benzazepin-4-yl)methyl]prop-2-enoate
SMILESC=C(Cc1c(OC)c(=O)[nH]c2cc(Cl)ccc2c1=O)C(=O)OCCCC
InChIInChI=1S/C19H20ClNO5/c1-4-5-8-26-19(24)11(2)9-14-16(22)13-7-6-12(20)10-15(13)21-18(23)17(14)25-3/h6-7,10H,2,4-5,8-9H2,1,3H3,(H,21,23)
InChIKeyUTBZKWGMRNQALP-UHFFFAOYSA-N
XLogP2.99
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.82
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[(8-chloro-3-methoxy-2,5-dioxo-1H-1-benzazepin-4-yl)methyl]prop-2-enoate?
The IUPAC name of butyl 2-[(8-chloro-3-methoxy-2,5-dioxo-1H-1-benzazepin-4-yl)methyl]prop-2-enoate (CID 19027703) is butyl 2-[(8-chloro-3-methoxy-2,5-dioxo-1H-1-benzazepin-4-yl)methyl]prop-2-enoate.
What is the SMILES notation for butyl 2-[(8-chloro-3-methoxy-2,5-dioxo-1H-1-benzazepin-4-yl)methyl]prop-2-enoate?
The canonical SMILES for butyl 2-[(8-chloro-3-methoxy-2,5-dioxo-1H-1-benzazepin-4-yl)methyl]prop-2-enoate is C=C(Cc1c(OC)c(=O)[nH]c2cc(Cl)ccc2c1=O)C(=O)OCCCC.
What is the InChIKey of butyl 2-[(8-chloro-3-methoxy-2,5-dioxo-1H-1-benzazepin-4-yl)methyl]prop-2-enoate?
The InChIKey is UTBZKWGMRNQALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO5/c1-4-5-8-26-19(24)11(2)9-14-16(22)13-7-6-12(20)10-15(13)21-18(23)17(14)25-3/h6-7,10H,2,4-5,8-9H2,1,3H3,(H,21,23).
What are the key properties of butyl 2-[(8-chloro-3-methoxy-2,5-dioxo-1H-1-benzazepin-4-yl)methyl]prop-2-enoate?
butyl 2-[(8-chloro-3-methoxy-2,5-dioxo-1H-1-benzazepin-4-yl)methyl]prop-2-enoate has a molecular weight of 377.82 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(8-chloro-3-methoxy-2,5-dioxo-1H-1-benzazepin-4-yl)methyl]prop-2-enoate is sourced from PubChem (CID 19027703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).