methyl 2-(10-amino-1-iminobenzo[c]xanthen-7-yl)benzoate;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate

C51H37N3O7 — CID 157252474

IUPACmethyl 2-(10-amino-1-iminobenzo[c]xanthen-7-yl)benzoate;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate
SMILES[H]/N=c1\ccc2c(-c3ccccc3C(=O)OC)c3ccc4cccc(OC)c4c3oc-2c1.[H]/N=c1\cccc2ccc3c(-c4ccccc4C(=O)OC)c4ccc(N)cc4oc3c12
InChIInChI=1S/C26H19NO4.C25H18N2O3/c1-29-21-9-5-6-15-10-12-20-24(17-7-3-4-8-18(17)26(28)30-2)19-13-11-16(27)14-22(19)31-25(20)23(15)21;1-29-25(28)17-7-3-2-6-16(17)23-18-12-10-15(26)13-21(18)30-24-19(23)11-9-14-5-4-8-20(27)22(14)24/h3-14,27H,1-2H3;2-13,27H,26H2,1H3/b27-16+;27-20+
InChIKeyYKZCKOLIPVQJOO-BAEPGAHASA-N
MW803.87 g/mol
LogP10.89
Rot. Bonds5

About methyl 2-(10-amino-1-iminobenzo[c]xanthen-7-yl)benzoate;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate

methyl 2-(10-amino-1-iminobenzo[c]xanthen-7-yl)benzoate;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate (PubChem CID 157252474) has the molecular formula C51H37N3O7 and a molecular weight of 803.87 g/mol. Its IUPAC name is methyl 2-(10-amino-1-iminobenzo[c]xanthen-7-yl)benzoate;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(10-amino-1-iminobenzo[c]xanthen-7-yl)benzoate;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate
PubChem CID157252474
Molecular FormulaC51H37N3O7
Molecular Weight803.87 g/mol
Exact Mass803.26
IUPAC Namemethyl 2-(10-amino-1-iminobenzo[c]xanthen-7-yl)benzoate;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate
SMILES[H]/N=c1\ccc2c(-c3ccccc3C(=O)OC)c3ccc4cccc(OC)c4c3oc-2c1.[H]/N=c1\cccc2ccc3c(-c4ccccc4C(=O)OC)c4ccc(N)cc4oc3c12
InChIInChI=1S/C26H19NO4.C25H18N2O3/c1-29-21-9-5-6-15-10-12-20-24(17-7-3-4-8-18(17)26(28)30-2)19-13-11-16(27)14-22(19)31-25(20)23(15)21;1-29-25(28)17-7-3-2-6-16(17)23-18-12-10-15(26)13-21(18)30-24-19(23)11-9-14-5-4-8-20(27)22(14)24/h3-14,27H,1-2H3;2-13,27H,26H2,1H3/b27-16+;27-20+
InChIKeyYKZCKOLIPVQJOO-BAEPGAHASA-N
XLogP10.89
TPSA161.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.87
LogP ≤ 510.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 71487554
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CID 162072028
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Frequently Asked Questions

What is the IUPAC name of methyl 2-(10-amino-1-iminobenzo[c]xanthen-7-yl)benzoate;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate?
The IUPAC name of methyl 2-(10-amino-1-iminobenzo[c]xanthen-7-yl)benzoate;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate (CID 157252474) is methyl 2-(10-amino-1-iminobenzo[c]xanthen-7-yl)benzoate;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate.
What is the SMILES notation for methyl 2-(10-amino-1-iminobenzo[c]xanthen-7-yl)benzoate;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate?
The canonical SMILES for methyl 2-(10-amino-1-iminobenzo[c]xanthen-7-yl)benzoate;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate is [H]/N=c1\ccc2c(-c3ccccc3C(=O)OC)c3ccc4cccc(OC)c4c3oc-2c1.[H]/N=c1\cccc2ccc3c(-c4ccccc4C(=O)OC)c4ccc(N)cc4oc3c12.
What is the InChIKey of methyl 2-(10-amino-1-iminobenzo[c]xanthen-7-yl)benzoate;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate?
The InChIKey is YKZCKOLIPVQJOO-BAEPGAHASA-N. The full InChI is InChI=1S/C26H19NO4.C25H18N2O3/c1-29-21-9-5-6-15-10-12-20-24(17-7-3-4-8-18(17)26(28)30-2)19-13-11-16(27)14-22(19)31-25(20)23(15)21;1-29-25(28)17-7-3-2-6-16(17)23-18-12-10-15(26)13-21(18)30-24-19(23)11-9-14-5-4-8-20(27)22(14)24/h3-14,27H,1-2H3;2-13,27H,26H2,1H3/b27-16+;27-20+.
What are the key properties of methyl 2-(10-amino-1-iminobenzo[c]xanthen-7-yl)benzoate;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate?
methyl 2-(10-amino-1-iminobenzo[c]xanthen-7-yl)benzoate;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate has a molecular weight of 803.87 g/mol, XLogP of 10.89, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(10-amino-1-iminobenzo[c]xanthen-7-yl)benzoate;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate is sourced from PubChem (CID 157252474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).